(2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide

C15H16F2N2O2 — CID 129398822

IUPAC(2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide
SMILESC=C(C)[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2N2O2/c1-8(2)14(9-3-4-10(16)11(17)7-9)19-15(21)12-5-6-13(20)18-12/h3-4,7,12,14H,1,5-6H2,2H3,(H,18,20)(H,19,21)/t12-,14-/m0/s1
InChIKeyRVMCIDQNYFWCFK-JSGCOSHPSA-N
MW294.30 g/mol
LogP1.98
Rot. Bonds4

About (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 129398822) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID129398822
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name(2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide
SMILESC=C(C)[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2N2O2/c1-8(2)14(9-3-4-10(16)11(17)7-9)19-15(21)12-5-6-13(20)18-12/h3-4,7,12,14H,1,5-6H2,2H3,(H,18,20)(H,19,21)/t12-,14-/m0/s1
InChIKeyRVMCIDQNYFWCFK-JSGCOSHPSA-N
XLogP1.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide (CID 129398822) is (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide is C=C(C)[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is RVMCIDQNYFWCFK-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-8(2)14(9-3-4-10(16)11(17)7-9)19-15(21)12-5-6-13(20)18-12/h3-4,7,12,14H,1,5-6H2,2H3,(H,18,20)(H,19,21)/t12-,14-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 294.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,4-difluorophenyl)-2-methylprop-2-enyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 129398822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).