(3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid

C15H23NO3 — CID 97117704

IUPAC(3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid
SMILESCC(C)=CC(=O)N1CCC[C@@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C15H23NO3/c1-11(2)8-13(17)16-7-3-6-15(10-16,14(18)19)9-12-4-5-12/h8,12H,3-7,9-10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyVQGCHZKYWCCIPW-HNNXBMFYSA-N
MW265.35 g/mol
LogP2.45
Rot. Bonds4

About (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid

(3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid (PubChem CID 97117704) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid
PubChem CID97117704
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid
SMILESCC(C)=CC(=O)N1CCC[C@@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C15H23NO3/c1-11(2)8-13(17)16-7-3-6-15(10-16,14(18)19)9-12-4-5-12/h8,12H,3-7,9-10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyVQGCHZKYWCCIPW-HNNXBMFYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97159085
(3R)-3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 97146289
3-(cyclobutylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 79422859
(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97110078
(3R)-3-(cyclopropylmethyl)-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 97121414
1-(2-cyclopropylacetyl)-3-propylpiperidine-3-carboxylic acid
CID 63134594
(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
CID 97130223
(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 97120831
(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 97118475
(3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 97119238
(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 97140635
1-[cyclopropylmethyl(methyl)carbamoyl]-3-ethylpiperidine-3-carboxylic acid
CID 55164151

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid (CID 97117704) is (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid is CC(C)=CC(=O)N1CCC[C@@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid?
The InChIKey is VQGCHZKYWCCIPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)8-13(17)16-7-3-6-15(10-16,14(18)19)9-12-4-5-12/h8,12H,3-7,9-10H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid?
(3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97117704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).