phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C20H22N2O4 — CID 1120674

IUPACphenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1cc(C)cc(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-13-8-14(2)10-15(9-13)21-19(24)18-11-16(23)12-22(18)20(25)26-17-6-4-3-5-7-17/h3-10,16,18,23H,11-12H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
InChIKeyPXIYXXZJBLYXSB-WMZOPIPTSA-N
MW354.41 g/mol
LogP2.88
Rot. Bonds3

About phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 1120674) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID1120674
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namephenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1cc(C)cc(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-13-8-14(2)10-15(9-13)21-19(24)18-11-16(23)12-22(18)20(25)26-17-6-4-3-5-7-17/h3-10,16,18,23H,11-12H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
InChIKeyPXIYXXZJBLYXSB-WMZOPIPTSA-N
XLogP2.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl (2S,4R)-4-hydroxy-2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 691779
phenyl (2S,4R)-4-hydroxy-2-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684625
phenyl 2-[(4-bromophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 3112485
phenyl (2S,4R)-4-hydroxy-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126189043
phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 559843
(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
CID 683631
(2S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
CID 61143134
phenyl (2S,4R)-4-hydroxy-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1241058
phenyl (2S,4S)-4-hydroxy-2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate
CID 126010367
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
phenyl (2S)-2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 6543354
phenyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 655757

Frequently Asked Questions

What is the IUPAC name of phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 1120674) is phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is Cc1cc(C)cc(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is PXIYXXZJBLYXSB-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-8-14(2)10-15(9-13)21-19(24)18-11-16(23)12-22(18)20(25)26-17-6-4-3-5-7-17/h3-10,16,18,23H,11-12H2,1-2H3,(H,21,24)/t16-,18-/m0/s1.
What are the key properties of phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 1120674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).