(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide

C16H20ClFN2O2 — CID 110203650

IUPAC(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@H]1CO
InChIInChI=1S/C16H20ClFN2O2/c17-12-2-1-10(15(18)5-12)6-20-7-11(9-21)14(8-20)16(22)19-13-3-4-13/h1-2,5,11,13-14,21H,3-4,6-9H2,(H,19,22)/t11-,14+/m0/s1
InChIKeyWJHVZJAEDJZVGT-SMDDNHRTSA-N
MW326.80 g/mol
LogP1.80
Rot. Bonds5

About (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203650) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203650
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@H]1CO
InChIInChI=1S/C16H20ClFN2O2/c17-12-2-1-10(15(18)5-12)6-20-7-11(9-21)14(8-20)16(22)19-13-3-4-13/h1-2,5,11,13-14,21H,3-4,6-9H2,(H,19,22)/t11-,14+/m0/s1
InChIKeyWJHVZJAEDJZVGT-SMDDNHRTSA-N
XLogP1.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide (CID 110203650) is (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide is O=C(NC1CC1)[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is WJHVZJAEDJZVGT-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c17-12-2-1-10(15(18)5-12)6-20-7-11(9-21)14(8-20)16(22)19-13-3-4-13/h1-2,5,11,13-14,21H,3-4,6-9H2,(H,19,22)/t11-,14+/m0/s1.
What are the key properties of (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 326.80 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).