(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid

C15H18FNO2 — CID 114086353

IUPAC(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C2CCc3cc(F)ccc32)C[C@H]1C(=O)O
InChIInChI=1S/C15H18FNO2/c1-9-7-17(8-13(9)15(18)19)14-5-2-10-6-11(16)3-4-12(10)14/h3-4,6,9,13-14H,2,5,7-8H2,1H3,(H,18,19)/t9-,13-,14?/m1/s1
InChIKeyAIESNCAFHVDZJC-RTBKOKTESA-N
MW263.31 g/mol
LogP2.47
Rot. Bonds2

About (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114086353) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114086353
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C2CCc3cc(F)ccc32)C[C@H]1C(=O)O
InChIInChI=1S/C15H18FNO2/c1-9-7-17(8-13(9)15(18)19)14-5-2-10-6-11(16)3-4-12(10)14/h3-4,6,9,13-14H,2,5,7-8H2,1H3,(H,18,19)/t9-,13-,14?/m1/s1
InChIKeyAIESNCAFHVDZJC-RTBKOKTESA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057049
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpiperidin-3-amine
CID 116531458
1-[5-[2-(2,5-difluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 164560615
2-(5-fluoro-2,3-dihydro-1H-inden-1-yl)cyclopropane-1-carboxylic acid
CID 91368656
(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 164560718
(1S,5R)-3-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174225697
3-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 116531514
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-5-ol
CID 107684907
6-fluoro-1-methyl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 115010803
(3R)-1-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-3-carboxylic acid
CID 129469360
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidin-3-amine
CID 103575624
methyl (6R)-4-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-6-methylmorpholine-2-carboxylate
CID 71919347

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid (CID 114086353) is (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C2CCc3cc(F)ccc32)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AIESNCAFHVDZJC-RTBKOKTESA-N. The full InChI is InChI=1S/C15H18FNO2/c1-9-7-17(8-13(9)15(18)19)14-5-2-10-6-11(16)3-4-12(10)14/h3-4,6,9,13-14H,2,5,7-8H2,1H3,(H,18,19)/t9-,13-,14?/m1/s1.
What are the key properties of (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 263.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114086353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).