[(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate

C18H16BrClN2O3 — CID 118570430

IUPAC[(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(Br)c1)O[C@@]1(Cl)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H16BrClN2O3/c19-14-6-4-5-13(11-14)12-21-17(24)25-18(20)9-10-22(16(18)23)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,21,24)/t18-/m0/s1
InChIKeyJIUSMCSKEKKWHM-SFHVURJKSA-N
MW423.69 g/mol
LogP4.05
Rot. Bonds4

About [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate

[(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate (PubChem CID 118570430) has the molecular formula C18H16BrClN2O3 and a molecular weight of 423.69 g/mol. Its IUPAC name is [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate
PubChem CID118570430
Molecular FormulaC18H16BrClN2O3
Molecular Weight423.69 g/mol
Exact Mass422.00
IUPAC Name[(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(Br)c1)O[C@@]1(Cl)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H16BrClN2O3/c19-14-6-4-5-13(11-14)12-21-17(24)25-18(20)9-10-22(16(18)23)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,21,24)/t18-/m0/s1
InChIKeyJIUSMCSKEKKWHM-SFHVURJKSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.69
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
The IUPAC name of [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate (CID 118570430) is [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate.
What is the SMILES notation for [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate is O=C(NCc1cccc(Br)c1)O[C@@]1(Cl)CCN(c2ccccc2)C1=O.
What is the InChIKey of [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
The InChIKey is JIUSMCSKEKKWHM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16BrClN2O3/c19-14-6-4-5-13(11-14)12-21-17(24)25-18(20)9-10-22(16(18)23)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,21,24)/t18-/m0/s1.
What are the key properties of [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
[(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate has a molecular weight of 423.69 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate is sourced from PubChem (CID 118570430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).