(3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

C15H18ClFN2O3 — CID 7449903

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOC[C@H](C)N1C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC1=O
InChIInChI=1S/C15H18ClFN2O3/c1-9(8-22-2)19-7-10(5-14(19)20)15(21)18-11-3-4-13(17)12(16)6-11/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,21)/t9-,10-/m0/s1
InChIKeyIJTPLKPJKAXRBO-UWVGGRQHSA-N
MW328.77 g/mol
LogP2.30
Rot. Bonds5

About (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 7449903) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID7449903
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOC[C@H](C)N1C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC1=O
InChIInChI=1S/C15H18ClFN2O3/c1-9(8-22-2)19-7-10(5-14(19)20)15(21)18-11-3-4-13(17)12(16)6-11/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,21)/t9-,10-/m0/s1
InChIKeyIJTPLKPJKAXRBO-UWVGGRQHSA-N
XLogP2.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 7449903) is (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is COC[C@H](C)N1C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC1=O.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IJTPLKPJKAXRBO-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-9(8-22-2)19-7-10(5-14(19)20)15(21)18-11-3-4-13(17)12(16)6-11/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,18,21)/t9-,10-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 328.77 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7449903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).