3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid

C16H21NO3S — CID 76937508

IUPAC3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
SMILESCc1ccsc1C=CC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H21NO3S/c1-12-8-11-21-14(12)3-4-15(18)17-9-6-13(7-10-17)2-5-16(19)20/h3-4,8,11,13H,2,5-7,9-10H2,1H3,(H,19,20)
InChIKeyKKXWXQYVKKERHR-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.17
Rot. Bonds5

About 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid

3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid (PubChem CID 76937508) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
PubChem CID76937508
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
SMILESCc1ccsc1C=CC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H21NO3S/c1-12-8-11-21-14(12)3-4-15(18)17-9-6-13(7-10-17)2-5-16(19)20/h3-4,8,11,13H,2,5-7,9-10H2,1H3,(H,19,20)
InChIKeyKKXWXQYVKKERHR-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937524
3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937489
N-[1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]methanesulfonamide
CID 33336572
(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 93040592
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9338613
(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925278
(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 8641945
2-[3-methyl-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]azetidin-3-yl]oxyacetic acid
CID 102657412
(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9495877
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
CID 55152085
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239929
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9496569

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid (CID 76937508) is 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid is Cc1ccsc1C=CC(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
The InChIKey is KKXWXQYVKKERHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-8-11-21-14(12)3-4-15(18)17-9-6-13(7-10-17)2-5-16(19)20/h3-4,8,11,13H,2,5-7,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 76937508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).