(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C18H26N2O4 — CID 163318111

IUPAC(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2cccc(N(C)C)c2)C[C@H]1O
InChIInChI=1S/C18H26N2O4/c1-4-8-18(17(23)24)9-10-20(12-15(18)21)16(22)13-6-5-7-14(11-13)19(2)3/h5-7,11,15,21H,4,8-10,12H2,1-3H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyKJSSRUZFMRBOHZ-QAPCUYQASA-N
MW334.42 g/mol
LogP1.83
Rot. Bonds5

About (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 163318111) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID163318111
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2cccc(N(C)C)c2)C[C@H]1O
InChIInChI=1S/C18H26N2O4/c1-4-8-18(17(23)24)9-10-20(12-15(18)21)16(22)13-6-5-7-14(11-13)19(2)3/h5-7,11,15,21H,4,8-10,12H2,1-3H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyKJSSRUZFMRBOHZ-QAPCUYQASA-N
XLogP1.83
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600
(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162625582
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613
(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
CID 135117162
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163312175
(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135094052
(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135120772
(3-bromopyrrolidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80677600
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
[3-(dimethylamino)phenyl]-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 96578559
[3-(dimethylamino)phenyl]-(3-ethyl-4-propan-2-ylpiperazin-1-yl)methanone
CID 70762011

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 163318111) is (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)c2cccc(N(C)C)c2)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is KJSSRUZFMRBOHZ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-8-18(17(23)24)9-10-20(12-15(18)21)16(22)13-6-5-7-14(11-13)19(2)3/h5-7,11,15,21H,4,8-10,12H2,1-3H3,(H,23,24)/t15-,18+/m1/s1.
What are the key properties of (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163318111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).