(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C19H25NO4 — CID 163312175

IUPAC(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)C2Cc3ccccc3C2)C[C@H]1O
InChIInChI=1S/C19H25NO4/c1-2-7-19(18(23)24)8-9-20(12-16(19)21)17(22)15-10-13-5-3-4-6-14(13)11-15/h3-6,15-16,21H,2,7-12H2,1H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyIBPMRPLLYISVRT-APWZRJJASA-N
MW331.41 g/mol
LogP1.87
Rot. Bonds4

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

(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 163312175) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID163312175
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)C2Cc3ccccc3C2)C[C@H]1O
InChIInChI=1S/C19H25NO4/c1-2-7-19(18(23)24)8-9-20(12-16(19)21)17(22)15-10-13-5-3-4-6-14(13)11-15/h3-6,15-16,21H,2,7-12H2,1H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyIBPMRPLLYISVRT-APWZRJJASA-N
XLogP1.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3S,4S)-3-hydroxy-1-(1-phenylcyclohexanecarbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163307973
(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163318111
(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
CID 163316586
(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135120772
(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
CID 135117162
(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
CID 162628648
(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135094052
(3R,4S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 162630707
(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 163312175) is (3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)C2Cc3ccccc3C2)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is IBPMRPLLYISVRT-APWZRJJASA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-7-19(18(23)24)8-9-20(12-16(19)21)17(22)15-10-13-5-3-4-6-14(13)11-15/h3-6,15-16,21H,2,7-12H2,1H3,(H,23,24)/t16-,19+/m1/s1.
What are the key properties of (3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163312175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).