benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C21H24N2O4 — CID 1251151

IUPACbenzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C21H24N2O4/c1-14-7-6-10-18(15(14)2)22-20(25)19-11-17(24)12-23(19)21(26)27-13-16-8-4-3-5-9-16/h3-10,17,19,24H,11-13H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyYQQDTEGXPGLSBF-HKUYNNGSSA-N
MW368.43 g/mol
LogP3.01
Rot. Bonds4

About benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 1251151) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID1251151
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namebenzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C21H24N2O4/c1-14-7-6-10-18(15(14)2)22-20(25)19-11-17(24)12-23(19)21(26)27-13-16-8-4-3-5-9-16/h3-10,17,19,24H,11-13H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyYQQDTEGXPGLSBF-HKUYNNGSSA-N
XLogP3.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126004418
benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123819
benzyl (2S,4S)-2-[(5-chloro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126011687
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51032116
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124592795
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 1251151) is benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is Cc1cccc(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YQQDTEGXPGLSBF-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-7-6-10-18(15(14)2)22-20(25)19-11-17(24)12-23(19)21(26)27-13-16-8-4-3-5-9-16/h3-10,17,19,24H,11-13H2,1-2H3,(H,22,25)/t17-,19-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 1251151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).