benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate

C18H26N2O3 — CID 11726901

IUPACbenzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCC[C@H]1C(=O)N[C@@H](CC(C)C)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-4-14-16(15(10-12(2)3)19-17(14)21)20-18(22)23-11-13-8-6-5-7-9-13/h5-9,12,14-16H,4,10-11H2,1-3H3,(H,19,21)(H,20,22)/t14-,15+,16+/m1/s1
InChIKeyABHQXLQCHWSPQL-PMPSAXMXSA-N
MW318.42 g/mol
LogP2.85
Rot. Bonds6

About benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate

benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 11726901) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate
PubChem CID11726901
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namebenzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCC[C@H]1C(=O)N[C@@H](CC(C)C)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-4-14-16(15(10-12(2)3)19-17(14)21)20-18(22)23-11-13-8-6-5-7-9-13/h5-9,12,14-16H,4,10-11H2,1-3H3,(H,19,21)(H,20,22)/t14-,15+,16+/m1/s1
InChIKeyABHQXLQCHWSPQL-PMPSAXMXSA-N
XLogP2.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[[(2R,3R)-2-(2-methylpropyl)-4-oxoazetidin-3-yl]amino]propanoate
CID 22822744
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(1S,2S,3S,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 171422180
methyl 3-[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoate
CID 67630207
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
1-formamidoethyl [(2R,3R)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 54333274
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 154598009
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate (CID 11726901) is benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate is CC[C@H]1C(=O)N[C@@H](CC(C)C)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is ABHQXLQCHWSPQL-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-14-16(15(10-12(2)3)19-17(14)21)20-18(22)23-11-13-8-6-5-7-9-13/h5-9,12,14-16H,4,10-11H2,1-3H3,(H,19,21)(H,20,22)/t14-,15+,16+/m1/s1.
What are the key properties of benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate?
benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 318.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 11726901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).