[(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate

C19H18ClFN2O4 — CID 118570606

IUPAC[(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
SMILESCc1ccccc1N1CC[C@](O)(OC(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C19H18ClFN2O4/c1-12-4-2-3-5-16(12)23-7-6-19(26,17(23)24)27-18(25)22-11-13-8-14(20)10-15(21)9-13/h2-5,8-10,26H,6-7,11H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyJNJKYSDFDWJHNQ-IBGZPJMESA-N
MW392.81 g/mol
LogP3.14
Rot. Bonds4

About [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate

[(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (PubChem CID 118570606) has the molecular formula C19H18ClFN2O4 and a molecular weight of 392.81 g/mol. Its IUPAC name is [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
PubChem CID118570606
Molecular FormulaC19H18ClFN2O4
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name[(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
SMILESCc1ccccc1N1CC[C@](O)(OC(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C19H18ClFN2O4/c1-12-4-2-3-5-16(12)23-7-6-19(26,17(23)24)27-18(25)22-11-13-8-14(20)10-15(21)9-13/h2-5,8-10,26H,6-7,11H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyJNJKYSDFDWJHNQ-IBGZPJMESA-N
XLogP3.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (CID 118570606) is [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate is Cc1ccccc1N1CC[C@](O)(OC(=O)NCc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
The InChIKey is JNJKYSDFDWJHNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18ClFN2O4/c1-12-4-2-3-5-16(12)23-7-6-19(26,17(23)24)27-18(25)22-11-13-8-14(20)10-15(21)9-13/h2-5,8-10,26H,6-7,11H2,1H3,(H,22,25)/t19-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?
[(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate has a molecular weight of 392.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 118570606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).