[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate

C19H18F2N2O5 — CID 118570533

IUPAC[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(OC(F)F)c1)O[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C19H18F2N2O5/c20-17(21)27-15-8-4-5-13(11-15)12-22-18(25)28-19(26)9-10-23(16(19)24)14-6-2-1-3-7-14/h1-8,11,17,26H,9-10,12H2,(H,22,25)/t19-/m0/s1
InChIKeyCVADJSCKNFVVIQ-IBGZPJMESA-N
MW392.36 g/mol
LogP2.64
Rot. Bonds6

About [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate

[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate (PubChem CID 118570533) has the molecular formula C19H18F2N2O5 and a molecular weight of 392.36 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate
PubChem CID118570533
Molecular FormulaC19H18F2N2O5
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Name[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(OC(F)F)c1)O[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C19H18F2N2O5/c20-17(21)27-15-8-4-5-13(11-15)12-22-18(25)28-19(26)9-10-23(16(19)24)14-6-2-1-3-7-14/h1-8,11,17,26H,9-10,12H2,(H,22,25)/t19-/m0/s1
InChIKeyCVADJSCKNFVVIQ-IBGZPJMESA-N
XLogP2.64
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate (CID 118570533) is [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate is O=C(NCc1cccc(OC(F)F)c1)O[C@@]1(O)CCN(c2ccccc2)C1=O.
What is the InChIKey of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is CVADJSCKNFVVIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18F2N2O5/c20-17(21)27-15-8-4-5-13(11-15)12-22-18(25)28-19(26)9-10-23(16(19)24)14-6-2-1-3-7-14/h1-8,11,17,26H,9-10,12H2,(H,22,25)/t19-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate?
[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 392.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 118570533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).