(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide

C16H20ClFN2O2 — CID 110203653

IUPAC(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1CO
InChIInChI=1S/C16H20ClFN2O2/c17-14-2-1-3-15(18)13(14)8-20-6-10(9-21)12(7-20)16(22)19-11-4-5-11/h1-3,10-12,21H,4-9H2,(H,19,22)/t10-,12+/m0/s1
InChIKeyYNKHGIZNODGISD-CMPLNLGQSA-N
MW326.80 g/mol
LogP1.80
Rot. Bonds5

About (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203653) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203653
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1CO
InChIInChI=1S/C16H20ClFN2O2/c17-14-2-1-3-15(18)13(14)8-20-6-10(9-21)12(7-20)16(22)19-11-4-5-11/h1-3,10-12,21H,4-9H2,(H,19,22)/t10-,12+/m0/s1
InChIKeyYNKHGIZNODGISD-CMPLNLGQSA-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-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide (CID 110203653) is (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide is O=C(NC1CC1)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is YNKHGIZNODGISD-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c17-14-2-1-3-15(18)13(14)8-20-6-10(9-21)12(7-20)16(22)19-11-4-5-11/h1-3,10-12,21H,4-9H2,(H,19,22)/t10-,12+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(2-chloro-6-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-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).