(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid

C16H21NO3 — CID 98019288

IUPAC(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
SMILESCCCc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-2-4-12-6-8-13(9-7-12)15(18)17-10-3-5-14(11-17)16(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyWSFMYUWWKFZEHX-AWEZNQCLSA-N
MW275.35 g/mol
LogP2.58
Rot. Bonds4

About (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid

(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 98019288) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
PubChem CID98019288
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
SMILESCCCc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-2-4-12-6-8-13(9-7-12)15(18)17-10-3-5-14(11-17)16(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyWSFMYUWWKFZEHX-AWEZNQCLSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[4-(2-aminoethyl)benzoyl]piperidine-3-carboxylic acid
CID 81120282
1-[4-(aminomethyl)benzoyl]piperidine-3-carboxylic acid
CID 61157537
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
1-(3-propyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidine-3-carboxylic acid
CID 84614333
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690
1-[1-(4-propylphenyl)ethyl]piperidine-3-carboxylic acid
CID 65054052
1-[4-(cyclopropylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119167329
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
(3S)-1-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 119174231
(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113504

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid (CID 98019288) is (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid is CCCc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is WSFMYUWWKFZEHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-4-12-6-8-13(9-7-12)15(18)17-10-3-5-14(11-17)16(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 98019288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).