(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15F4NO5 — CID 120950185

IUPAC(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C15H15F4NO5/c1-24-11-3-7(10(16)4-12(11)25-2)13(21)20-5-8(14(22)23)9(6-20)15(17,18)19/h3-4,8-9H,5-6H2,1-2H3,(H,22,23)/t8-,9-/m1/s1
InChIKeyCXABKDGWGGRRIR-RKDXNWHRSA-N
MW365.28 g/mol
LogP2.18
Rot. Bonds4

About (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950185) has the molecular formula C15H15F4NO5 and a molecular weight of 365.28 g/mol. Its IUPAC name is (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950185
Molecular FormulaC15H15F4NO5
Molecular Weight365.28 g/mol
Exact Mass365.09
IUPAC Name(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C15H15F4NO5/c1-24-11-3-7(10(16)4-12(11)25-2)13(21)20-5-8(14(22)23)9(6-20)15(17,18)19/h3-4,8-9H,5-6H2,1-2H3,(H,22,23)/t8-,9-/m1/s1
InChIKeyCXABKDGWGGRRIR-RKDXNWHRSA-N
XLogP2.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950185) is (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cc(F)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1OC.
What is the InChIKey of (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CXABKDGWGGRRIR-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H15F4NO5/c1-24-11-3-7(10(16)4-12(11)25-2)13(21)20-5-8(14(22)23)9(6-20)15(17,18)19/h3-4,8-9H,5-6H2,1-2H3,(H,22,23)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 365.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).