(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid

C18H25NO5 — CID 119113504

IUPAC(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
SMILESCCCOc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OCC
InChIInChI=1S/C18H25NO5/c1-3-10-24-15-8-7-13(11-16(15)23-4-2)17(20)19-9-5-6-14(12-19)18(21)22/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyYJHRXLFSMORESH-AWEZNQCLSA-N
MW335.40 g/mol
LogP2.81
Rot. Bonds7

About (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid

(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid (PubChem CID 119113504) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
PubChem CID119113504
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
SMILESCCCOc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OCC
InChIInChI=1S/C18H25NO5/c1-3-10-24-15-8-7-13(11-16(15)23-4-2)17(20)19-9-5-6-14(12-19)18(21)22/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyYJHRXLFSMORESH-AWEZNQCLSA-N
XLogP2.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
(3-ethoxy-4-propoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491736
N-(2-aminoethyl)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481384
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119202
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
1-[(3,4-dipropoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122074194
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119173685
1-(3-ethoxybenzoyl)piperidine-3-carboxylic acid
CID 54794301
(3,4-diethoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488249
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid (CID 119113504) is (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid is CCCOc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OCC.
What is the InChIKey of (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid?
The InChIKey is YJHRXLFSMORESH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-10-24-15-8-7-13(11-16(15)23-4-2)17(20)19-9-5-6-14(12-19)18(21)22/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119113504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).