(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide

C14H16ClFN2O3 — CID 110203674

IUPAC(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1CO
InChIInChI=1S/C14H16ClFN2O3/c1-17-13(20)10-6-18(5-9(10)7-19)14(21)8-2-3-12(16)11(15)4-8/h2-4,9-10,19H,5-7H2,1H3,(H,17,20)/t9-,10+/m0/s1
InChIKeyFDSWZUFZBXWXFF-VHSXEESVSA-N
MW314.74 g/mol
LogP0.91
Rot. Bonds3

About (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203674) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203674
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1CO
InChIInChI=1S/C14H16ClFN2O3/c1-17-13(20)10-6-18(5-9(10)7-19)14(21)8-2-3-12(16)11(15)4-8/h2-4,9-10,19H,5-7H2,1H3,(H,17,20)/t9-,10+/m0/s1
InChIKeyFDSWZUFZBXWXFF-VHSXEESVSA-N
XLogP0.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203674) is (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is FDSWZUFZBXWXFF-VHSXEESVSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-17-13(20)10-6-18(5-9(10)7-19)14(21)8-2-3-12(16)11(15)4-8/h2-4,9-10,19H,5-7H2,1H3,(H,17,20)/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 314.74 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).