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

C19H19ClN2O3 — CID 154598009

IUPACbenzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
SMILESC[C@@H]1C(=O)N[C@H](c2ccccc2Cl)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19ClN2O3/c1-12-16(22-19(24)25-11-13-7-3-2-4-8-13)17(21-18(12)23)14-9-5-6-10-15(14)20/h2-10,12,16-17H,11H2,1H3,(H,21,23)(H,22,24)/t12-,16-,17+/m0/s1
InChIKeyXYSPGNWOUAXRLU-AFAVFJNCSA-N
MW358.83 g/mol
LogP3.44
Rot. Bonds4

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

benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 154598009) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
PubChem CID154598009
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Namebenzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
SMILESC[C@@H]1C(=O)N[C@H](c2ccccc2Cl)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19ClN2O3/c1-12-16(22-19(24)25-11-13-7-3-2-4-8-13)17(21-18(12)23)14-9-5-6-10-15(14)20/h2-10,12,16-17H,11H2,1H3,(H,21,23)(H,22,24)/t12-,16-,17+/m0/s1
InChIKeyXYSPGNWOUAXRLU-AFAVFJNCSA-N
XLogP3.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[2-(5-chlorothiophen-2-yl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 154598095
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[(3S)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 164753968
(4-phenylphenyl)methyl N-[(2R,3R)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 86281418
benzyl N-[(2S,3S,4R)-4-ethyl-2-(2-methylpropyl)-5-oxopyrrolidin-3-yl]carbamate
CID 11726901
methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
CID 14055711
benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
benzyl N-[(3R,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 134846363
benzyl N-[(2S,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 102288757
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate (CID 154598009) is benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate is C[C@@H]1C(=O)N[C@H](c2ccccc2Cl)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is XYSPGNWOUAXRLU-AFAVFJNCSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-12-16(22-19(24)25-11-13-7-3-2-4-8-13)17(21-18(12)23)14-9-5-6-10-15(14)20/h2-10,12,16-17H,11H2,1H3,(H,21,23)(H,22,24)/t12-,16-,17+/m0/s1.
What are the key properties of benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate?
benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 358.83 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S,4S)-2-(2-chlorophenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 154598009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).