(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid

C16H20ClNO4 — CID 119173685

IUPAC(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
SMILESCCCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-2-8-22-14-6-5-12(17)9-13(14)15(19)18-7-3-4-11(10-18)16(20)21/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyMKTDFZJNBUBHHM-NSHDSACASA-N
MW325.79 g/mol
LogP3.07
Rot. Bonds5

About (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid

(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid (PubChem CID 119173685) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
PubChem CID119173685
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
SMILESCCCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-2-8-22-14-6-5-12(17)9-13(14)15(19)18-7-3-4-11(10-18)16(20)21/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyMKTDFZJNBUBHHM-NSHDSACASA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
CID 120684515
1-(5-chloro-2-propoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 71977674
(5-chloro-2-propoxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973264
(3S)-1-(5-chloro-2-cyclopentyloxybenzoyl)piperidine-3-carboxylic acid
CID 99623082
(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113504
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
(5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119414568
(5-chloro-2-propoxyphenyl)-(3-pyrazin-2-ylpyrrolidin-1-yl)methanone
CID 166269754
1-[(3,4-dipropoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122074194
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686339
(3R)-1-(5-chloro-2-methoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 156560476

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid (CID 119173685) is (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid is CCCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid?
The InChIKey is MKTDFZJNBUBHHM-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-2-8-22-14-6-5-12(17)9-13(14)15(19)18-7-3-4-11(10-18)16(20)21/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119173685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).