benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate

C16H23N3O3 — CID 96553994

IUPACbenzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
SMILESC[C@H](N)C(=O)N1CC[C@H](CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H23N3O3/c1-12(17)15(20)19-8-7-14(10-19)9-18-16(21)22-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11,17H2,1H3,(H,18,21)/t12-,14+/m0/s1
InChIKeyPBGLBNZHZAHXEB-GXTWGEPZSA-N
MW305.38 g/mol
LogP1.11
Rot. Bonds5

About benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate

benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 96553994) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID96553994
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namebenzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
SMILESC[C@H](N)C(=O)N1CC[C@H](CNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H23N3O3/c1-12(17)15(20)19-8-7-14(10-19)9-18-16(21)22-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11,17H2,1H3,(H,18,21)/t12-,14+/m0/s1
InChIKeyPBGLBNZHZAHXEB-GXTWGEPZSA-N
XLogP1.11
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553995
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 66566800
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96554022
propan-2-yl 3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 143244812
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-ethylcarbamate
CID 66566754
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
CID 77144045
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
2-methylpropyl 3-(phenylmethoxycarbonylaminomethyl)azetidine-1-carboxylate
CID 69490767
2-[(3S)-3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554065
2-[3-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 66566865
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
CID 166410489

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate (CID 96553994) is benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate is C[C@H](N)C(=O)N1CC[C@H](CNC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is PBGLBNZHZAHXEB-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12(17)15(20)19-8-7-14(10-19)9-18-16(21)22-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11,17H2,1H3,(H,18,21)/t12-,14+/m0/s1.
What are the key properties of benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate?
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 305.38 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 96553994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).