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

C16H16F3NO3 — CID 120949201

IUPAC(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cccc3c2CCC3)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3NO3/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)/t12-,13-/m1/s1
InChIKeyDHTGMYGOJAWORD-CHWSQXEVSA-N
MW327.30 g/mol
LogP2.51
Rot. Bonds2

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

(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949201) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949201
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cccc3c2CCC3)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3NO3/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)/t12-,13-/m1/s1
InChIKeyDHTGMYGOJAWORD-CHWSQXEVSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.51
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;hydrochloride
CID 120949200
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-(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-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949156
(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?
The IUPAC name of (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949201) is (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is 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?
The InChIKey is DHTGMYGOJAWORD-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H16F3NO3/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)/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?
(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 2.51, 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 is sourced from PubChem (CID 120949201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).