(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C16H17ClF3NO3 — CID 120949200

IUPAC(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(C(=O)c2cccc3c2CCC3)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3NO3.ClH/c17-16(18,19)13-8-20(7-12(13)15(22)23)14(21)11-6-2-4-9-3-1-5-10(9)11;/h2,4,6,12-13H,1,3,5,7-8H2,(H,22,23);1H/t12-,13-;/m1./s1
InChIKeyFSXDTSKEZRHQNF-OJERSXHUSA-N
MW363.76 g/mol
LogP2.93
Rot. Bonds2

About (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120949200) has the molecular formula C16H17ClF3NO3 and a molecular weight of 363.76 g/mol. Its IUPAC name is (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120949200
Molecular FormulaC16H17ClF3NO3
Molecular Weight363.76 g/mol
Exact Mass363.08
IUPAC Name(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(C(=O)c2cccc3c2CCC3)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3NO3.ClH/c17-16(18,19)13-8-20(7-12(13)15(22)23)14(21)11-6-2-4-9-3-1-5-10(9)11;/h2,4,6,12-13H,1,3,5,7-8H2,(H,22,23);1H/t12-,13-;/m1./s1
InChIKeyFSXDTSKEZRHQNF-OJERSXHUSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949201
2,3-dihydro-1H-inden-4-yl-(3,5-dimethylpiperazin-1-yl)methanone
CID 119564206
(3S)-1-(2,3-dihydro-1H-indene-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610702
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949156
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950950
(3S,4S)-1-(4-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951776
(2R,3R)-1-(2,3-dihydro-1H-indene-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114525
(3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950952
(3S,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120974163

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120949200) is (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CN(C(=O)c2cccc3c2CCC3)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is FSXDTSKEZRHQNF-OJERSXHUSA-N. The full InChI is InChI=1S/C16H16F3NO3.ClH/c17-16(18,19)13-8-20(7-12(13)15(22)23)14(21)11-6-2-4-9-3-1-5-10(9)11;/h2,4,6,12-13H,1,3,5,7-8H2,(H,22,23);1H/t12-,13-;/m1./s1.
What are the key properties of (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 363.76 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120949200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).