benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate

C21H32N2O2 — CID 59362143

IUPACbenzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C1CCCCC1)N1CCC[C@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O2/c1-17(19-11-6-3-7-12-19)23-14-8-13-20(23)15-22-21(24)25-16-18-9-4-2-5-10-18/h2,4-5,9-10,17,19-20H,3,6-8,11-16H2,1H3,(H,22,24)/t17?,20-/m0/s1
InChIKeyMGCHWVFXFQHFDL-OZBJMMHXSA-N
MW344.50 g/mol
LogP4.35
Rot. Bonds6

About benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate

benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 59362143) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate
PubChem CID59362143
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Namebenzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C1CCCCC1)N1CCC[C@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O2/c1-17(19-11-6-3-7-12-19)23-14-8-13-20(23)15-22-21(24)25-16-18-9-4-2-5-10-18/h2,4-5,9-10,17,19-20H,3,6-8,11-16H2,1H3,(H,22,24)/t17?,20-/m0/s1
InChIKeyMGCHWVFXFQHFDL-OZBJMMHXSA-N
XLogP4.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
CID 68603488
diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate
CID 72533168
benzyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 130580965
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 71648853
benzyl N-[[(2R)-1-(2-aminoethyl)piperidin-2-yl]methyl]carbamate
CID 96553890
propan-2-yl 3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 143244812
benzyl N-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]carbamate
CID 171936884
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 70049235
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552658
benzyl 2-[(2-aminopropanoylamino)methyl]piperidine-1-carboxylate
CID 77143732

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate (CID 59362143) is benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate is CC(C1CCCCC1)N1CCC[C@H]1CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is MGCHWVFXFQHFDL-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17(19-11-6-3-7-12-19)23-14-8-13-20(23)15-22-21(24)25-16-18-9-4-2-5-10-18/h2,4-5,9-10,17,19-20H,3,6-8,11-16H2,1H3,(H,22,24)/t17?,20-/m0/s1.
What are the key properties of benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate?
benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 344.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 59362143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).