(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide

C14H16ClFN2O3 — CID 110203553

IUPAC(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@H]1C(N)=O
InChIInChI=1S/C14H16ClFN2O3/c1-21-7-8-5-18(6-11(8)13(17)19)14(20)10-3-2-9(16)4-12(10)15/h2-4,8,11H,5-7H2,1H3,(H2,17,19)/t8-,11+/m0/s1
InChIKeyUONZMLOEURDVTJ-GZMMTYOYSA-N
MW314.74 g/mol
LogP1.30
Rot. Bonds4

About (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203553) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203553
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@H]1C(N)=O
InChIInChI=1S/C14H16ClFN2O3/c1-21-7-8-5-18(6-11(8)13(17)19)14(20)10-3-2-9(16)4-12(10)15/h2-4,8,11H,5-7H2,1H3,(H2,17,19)/t8-,11+/m0/s1
InChIKeyUONZMLOEURDVTJ-GZMMTYOYSA-N
XLogP1.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 51.30
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-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203553) is (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is UONZMLOEURDVTJ-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-21-7-8-5-18(6-11(8)13(17)19)14(20)10-3-2-9(16)4-12(10)15/h2-4,8,11H,5-7H2,1H3,(H2,17,19)/t8-,11+/m0/s1.
What are the key properties of (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 314.74 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).