methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate

C15H16ClN3O4 — CID 59754306

IUPACmethyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C15H16ClN3O4/c1-8-11(4-3-9(6-17)13(8)16)18-15(22)19-7-10(20)5-12(19)14(21)23-2/h3-4,10,12,20H,5,7H2,1-2H3,(H,18,22)/t10-,12+/m1/s1
InChIKeyCYPKQRMVMFCBQI-PWSUYJOCSA-N
MW337.76 g/mol
LogP1.66
Rot. Bonds2

About methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 59754306) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID59754306
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Namemethyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C15H16ClN3O4/c1-8-11(4-3-9(6-17)13(8)16)18-15(22)19-7-10(20)5-12(19)14(21)23-2/h3-4,10,12,20H,5,7H2,1-2H3,(H,18,22)/t10-,12+/m1/s1
InChIKeyCYPKQRMVMFCBQI-PWSUYJOCSA-N
XLogP1.66
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 59754269
methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 69033385
methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 69033386
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 59754294
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 59754308
(2S)-1-[(5-bromo-2-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107799794
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
(2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107792188
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
(2S)-1-[(2,5-dichloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104727758
ethyl (2S,4R)-1-[(3,4-dichlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 110191700
methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 6933985

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 59754306) is methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ccc(C#N)c(Cl)c1C.
What is the InChIKey of methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CYPKQRMVMFCBQI-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-8-11(4-3-9(6-17)13(8)16)18-15(22)19-7-10(20)5-12(19)14(21)23-2/h3-4,10,12,20H,5,7H2,1-2H3,(H,18,22)/t10-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 337.76 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59754306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).