(2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide

C16H17ClF2N2O2 — CID 67458811

IUPAC(2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1Cl)[C@@H]1CCC(=O)N1C1CCC1
InChIInChI=1S/C16H17ClF2N2O2/c17-14-9(4-5-11(18)15(14)19)8-20-16(23)12-6-7-13(22)21(12)10-2-1-3-10/h4-5,10,12H,1-3,6-8H2,(H,20,23)/t12-/m0/s1
InChIKeyRHGAWEWDJIZYQP-LBPRGKRZSA-N
MW342.77 g/mol
LogP2.78
Rot. Bonds4

About (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 67458811) has the molecular formula C16H17ClF2N2O2 and a molecular weight of 342.77 g/mol. Its IUPAC name is (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide
PubChem CID67458811
Molecular FormulaC16H17ClF2N2O2
Molecular Weight342.77 g/mol
Exact Mass342.09
IUPAC Name(2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1Cl)[C@@H]1CCC(=O)N1C1CCC1
InChIInChI=1S/C16H17ClF2N2O2/c17-14-9(4-5-11(18)15(14)19)8-20-16(23)12-6-7-13(22)21(12)10-2-1-3-10/h4-5,10,12H,1-3,6-8H2,(H,20,23)/t12-/m0/s1
InChIKeyRHGAWEWDJIZYQP-LBPRGKRZSA-N
XLogP2.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide (CID 67458811) is (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide is O=C(NCc1ccc(F)c(F)c1Cl)[C@@H]1CCC(=O)N1C1CCC1.
What is the InChIKey of (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is RHGAWEWDJIZYQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClF2N2O2/c17-14-9(4-5-11(18)15(14)19)8-20-16(23)12-6-7-13(22)21(12)10-2-1-3-10/h4-5,10,12H,1-3,6-8H2,(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 342.77 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67458811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).