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Chemical ID: 7087149
Chemical ID:
7087149
Name [?]:
benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate
SMILES [?]:
c1ccc(cc1)COC(=O)N2CCCC2CN
InChi [?]:
InChI=1/C13H18N2O2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,3,5,14,12,16,7,4,15,9,17,11,10,8/E:(2,3)(5,6)/rA:17cCCCCCCCOCONCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O2 |
All Atoms: | 35 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.217 |
Area: | 424.524 |
Solvation: | -2.3961 |
Coulombic: | -41.9228 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 234.294 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.5 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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