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

C14H18ClFN2O2 — CID 110203672

IUPAC(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1CO
InChIInChI=1S/C14H18ClFN2O2/c1-17-14(20)10-6-18(5-9(10)8-19)7-11-12(15)3-2-4-13(11)16/h2-4,9-10,19H,5-8H2,1H3,(H,17,20)/t9-,10+/m0/s1
InChIKeyATQSREAFJKPWTH-VHSXEESVSA-N
MW300.76 g/mol
LogP1.27
Rot. Bonds4

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

(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203672) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203672
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1CO
InChIInChI=1S/C14H18ClFN2O2/c1-17-14(20)10-6-18(5-9(10)8-19)7-11-12(15)3-2-4-13(11)16/h2-4,9-10,19H,5-8H2,1H3,(H,17,20)/t9-,10+/m0/s1
InChIKeyATQSREAFJKPWTH-VHSXEESVSA-N
XLogP1.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.27
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]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203672) is (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is ATQSREAFJKPWTH-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-17-14(20)10-6-18(5-9(10)8-19)7-11-12(15)3-2-4-13(11)16/h2-4,9-10,19H,5-8H2,1H3,(H,17,20)/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 300.76 g/mol, XLogP of 1.27, 4 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]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).