benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate

C13H18N2O2 — CID 4712622

IUPACbenzyl 2-(aminomethyl)pyrrolidine-1-carboxylate
SMILESNCC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/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
InChIKeyNQGRCKNDDGCZPV-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.75
Rot. Bonds3

About benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate

benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate (PubChem CID 4712622) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(aminomethyl)pyrrolidine-1-carboxylate
PubChem CID4712622
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namebenzyl 2-(aminomethyl)pyrrolidine-1-carboxylate
SMILESNCC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/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
InChIKeyNQGRCKNDDGCZPV-UHFFFAOYSA-N
XLogP1.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl piperazine-1-carboxylate
CID 643495
Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
Z-D-Prolinol
CID 5314177
(S)-1-N-Cbz-prolinamide
CID 6950961
benzyl N-[(1S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)carbamoyl]-3-methylbutyl]carbamate
CID 10524384
N-Benzyloxycarbonylamino-L-alanine-2S-pyrrolidine-2-carbonitrile
CID 44543394
Benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
(1-Cyano-pyrrolidin-3-yl)-carbamic acid benzyl ester
CID 10198752
{(S)-1-[(S)-2-((S)-1-Formyl-2-methyl-propylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid benzyl ester
CID 18603196
(2R,6S)-rel-Benzyl 2,6-dimethylpiperazine-1-carboxylate
CID 46884035
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate
CID 71462879

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate (CID 4712622) is benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate is NCC1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate?
The InChIKey is NQGRCKNDDGCZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/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.
What are the key properties of benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate?
benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 4712622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).