(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid

C16H21NO6 — CID 119113499

IUPAC(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C16H21NO6/c1-21-12-8-14(23-3)13(22-2)7-11(12)15(18)17-6-4-5-10(9-17)16(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeySPIYFEDUFAUXLQ-JTQLQIEISA-N
MW323.35 g/mol
LogP1.65
Rot. Bonds5

About (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid

(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid (PubChem CID 119113499) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
PubChem CID119113499
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C16H21NO6/c1-21-12-8-14(23-3)13(22-2)7-11(12)15(18)17-6-4-5-10(9-17)16(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeySPIYFEDUFAUXLQ-JTQLQIEISA-N
XLogP1.65
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 80658518
(3S)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113565
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711
[(3S)-3-(dimethylamino)azepan-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 70705758
1-(2-amino-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 82546755
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
1-(2-hydroxy-5-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43355913
[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 66291347
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid (CID 119113499) is (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid is COc1cc(OC)c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OC.
What is the InChIKey of (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid?
The InChIKey is SPIYFEDUFAUXLQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21NO6/c1-21-12-8-14(23-3)13(22-2)7-11(12)15(18)17-6-4-5-10(9-17)16(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119113499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).