1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid

C14H17NO3S — CID 43239929

IUPAC1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1/C=C/C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-10-7-9-19-12(10)5-6-13(16)15-8-3-2-4-11(15)14(17)18/h5-7,9,11H,2-4,8H2,1H3,(H,17,18)/b6-5+
InChIKeyOSPVOBODAJFAKQ-AATRIKPKSA-N
MW279.36 g/mol
LogP2.54
Rot. Bonds3

About 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid

1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 43239929) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID43239929
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCc1ccsc1/C=C/C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-10-7-9-19-12(10)5-6-13(16)15-8-3-2-4-11(15)14(17)18/h5-7,9,11H,2-4,8H2,1H3,(H,17,18)/b6-5+
InChIKeyOSPVOBODAJFAKQ-AATRIKPKSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.54
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

1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925278
(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 93040592
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
(2R)-1-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 63001568
(E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9291371
3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937508
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid (CID 43239929) is 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid is Cc1ccsc1/C=C/C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is OSPVOBODAJFAKQ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-7-9-19-12(10)5-6-13(16)15-8-3-2-4-11(15)14(17)18/h5-7,9,11H,2-4,8H2,1H3,(H,17,18)/b6-5+.
What are the key properties of 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43239929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).