(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H12F3NO5 — CID 120950427

IUPAC(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12F3NO5/c15-14(16,17)9-5-18(4-8(9)13(20)21)12(19)7-1-2-10-11(3-7)23-6-22-10/h1-3,8-9H,4-6H2,(H,20,21)/t8-,9-/m1/s1
InChIKeyOZOBOEXAUCWYKG-RKDXNWHRSA-N
MW331.25 g/mol
LogP1.75
Rot. Bonds2

About (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950427) has the molecular formula C14H12F3NO5 and a molecular weight of 331.25 g/mol. Its IUPAC name is (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950427
Molecular FormulaC14H12F3NO5
Molecular Weight331.25 g/mol
Exact Mass331.07
IUPAC Name(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12F3NO5/c15-14(16,17)9-5-18(4-8(9)13(20)21)12(19)7-1-2-10-11(3-7)23-6-22-10/h1-3,8-9H,4-6H2,(H,20,21)/t8-,9-/m1/s1
InChIKeyOZOBOEXAUCWYKG-RKDXNWHRSA-N
XLogP1.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
(3S,4S)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951103
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723
2-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549237
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949197
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795
(3S,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950842
(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951276
1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 11776063
(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951522

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950427) is (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OZOBOEXAUCWYKG-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H12F3NO5/c15-14(16,17)9-5-18(4-8(9)13(20)21)12(19)7-1-2-10-11(3-7)23-6-22-10/h1-3,8-9H,4-6H2,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).