benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride

C14H20ClN3O3 — CID 126843068

IUPACbenzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride
SMILESCl.NC1CCN(C(=O)CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H19N3O3.ClH/c15-12-6-7-17(9-12)13(18)8-16-14(19)20-10-11-4-2-1-3-5-11;/h1-5,12H,6-10,15H2,(H,16,19);1H
InChIKeyIRRKXOAODOTSDB-UHFFFAOYSA-N
MW313.78 g/mol
LogP0.89
Rot. Bonds4

About benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride

benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride (PubChem CID 126843068) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride
PubChem CID126843068
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Namebenzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride
SMILESCl.NC1CCN(C(=O)CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H19N3O3.ClH/c15-12-6-7-17(9-12)13(18)8-16-14(19)20-10-11-4-2-1-3-5-11;/h1-5,12H,6-10,15H2,(H,16,19);1H
InChIKeyIRRKXOAODOTSDB-UHFFFAOYSA-N
XLogP0.89
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119410321
benzyl N-[2-[3-(2,5-dioxoimidazolidin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 121159977
benzyl N-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 59347253
benzyl N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]carbamate
CID 90593963
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553995
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553994
[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamic acid
CID 146225835
[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 135240082
methyl 2-[4-[1-[2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]phenyl]acetate
CID 71266022
benzyl N-[2-oxo-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethyl]carbamate
CID 95338572
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride (CID 126843068) is benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride is Cl.NC1CCN(C(=O)CNC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride?
The InChIKey is IRRKXOAODOTSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c15-12-6-7-17(9-12)13(18)8-16-14(19)20-10-11-4-2-1-3-5-11;/h1-5,12H,6-10,15H2,(H,16,19);1H.
What are the key properties of benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride?
benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride has a molecular weight of 313.78 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride is sourced from PubChem (CID 126843068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).