(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide

C15H18ClFN2O3 — CID 110203504

IUPAC(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@H]1C(N)=O
InChIInChI=1S/C15H18ClFN2O3/c1-22-8-9-6-19(7-11(9)15(18)21)14(20)5-10-12(16)3-2-4-13(10)17/h2-4,9,11H,5-8H2,1H3,(H2,18,21)/t9-,11+/m0/s1
InChIKeyIPJQVPDVCJPOCP-GXSJLCMTSA-N
MW328.77 g/mol
LogP1.23
Rot. Bonds5

About (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203504) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203504
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@H]1C(N)=O
InChIInChI=1S/C15H18ClFN2O3/c1-22-8-9-6-19(7-11(9)15(18)21)14(20)5-10-12(16)3-2-4-13(10)17/h2-4,9,11H,5-8H2,1H3,(H2,18,21)/t9-,11+/m0/s1
InChIKeyIPJQVPDVCJPOCP-GXSJLCMTSA-N
XLogP1.23
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203504) is (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is IPJQVPDVCJPOCP-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-22-8-9-6-19(7-11(9)15(18)21)14(20)5-10-12(16)3-2-4-13(10)17/h2-4,9,11H,5-8H2,1H3,(H2,18,21)/t9-,11+/m0/s1.
What are the key properties of (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 328.77 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).