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

C16H16F3NO4 — CID 120951813

IUPAC(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2COc3ccccc3C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)12-7-20(6-11(12)15(22)23)14(21)10-5-9-3-1-2-4-13(9)24-8-10/h1-4,10-12H,5-8H2,(H,22,23)/t10?,11-,12-/m1/s1
InChIKeyRJUAFNSUOYQNFT-PQDIPPBSSA-N
MW343.30 g/mol
LogP1.96
Rot. Bonds2

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

(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951813) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is (3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951813
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2COc3ccccc3C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)12-7-20(6-11(12)15(22)23)14(21)10-5-9-3-1-2-4-13(9)24-8-10/h1-4,10-12H,5-8H2,(H,22,23)/t10?,11-,12-/m1/s1
InChIKeyRJUAFNSUOYQNFT-PQDIPPBSSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-chromen-3-yl-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900916
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CID 81126614
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
(4-benzoylpiperazin-1-yl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methanone
CID 51925423
3,4-dihydro-2H-chromen-3-yl(piperazin-1-yl)methanone
CID 63565455
(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154885137
3,4-dihydro-2H-chromen-3-yl-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 134022339
3,4-dihydro-2H-chromen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22578090
(3S,4S)-1-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014593
3-amino-1-(3,4-dihydro-2H-chromene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323430
[(3R)-3,4-dihydro-2H-chromen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 95375095

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951813) is (3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C2COc3ccccc3C2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RJUAFNSUOYQNFT-PQDIPPBSSA-N. The full InChI is InChI=1S/C16H16F3NO4/c17-16(18,19)12-7-20(6-11(12)15(22)23)14(21)10-5-9-3-1-2-4-13(9)24-8-10/h1-4,10-12H,5-8H2,(H,22,23)/t10?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).