(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid

C16H20ClNO5 — CID 120684515

IUPAC(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
SMILESCOCCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H20ClNO5/c1-22-7-8-23-14-5-4-12(17)9-13(14)15(19)18-6-2-3-11(10-18)16(20)21/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyDIPSMDJHKRQWSS-NSHDSACASA-N
MW341.79 g/mol
LogP2.30
Rot. Bonds6

About (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid

(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid (PubChem CID 120684515) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
PubChem CID120684515
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
SMILESCOCCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H20ClNO5/c1-22-7-8-23-14-5-4-12(17)9-13(14)15(19)18-6-2-3-11(10-18)16(20)21/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyDIPSMDJHKRQWSS-NSHDSACASA-N
XLogP2.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119173685
[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686339
(3S)-1-(5-chloro-2-cyclopentyloxybenzoyl)piperidine-3-carboxylic acid
CID 99623082
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-(5-chloro-2-propoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 71977674
(3R)-1-(5-chloro-2-methoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 156560476
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
(5-chloro-2-propoxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973264

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid (CID 120684515) is (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid is COCCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is DIPSMDJHKRQWSS-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-22-7-8-23-14-5-4-12(17)9-13(14)15(19)18-6-2-3-11(10-18)16(20)21/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid?
(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 341.79 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120684515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).