(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid

C14H16ClNO3S — CID 97126715

IUPAC(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C14H16ClNO3S/c1-2-6-14(13(18)19)7-3-8-16(9-14)12(17)10-4-5-11(15)20-10/h2,4-5H,1,3,6-9H2,(H,18,19)/t14-/m0/s1
InChIKeyQCWHFQUGFZXKBP-AWEZNQCLSA-N
MW313.81 g/mol
LogP3.28
Rot. Bonds4

About (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid

(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97126715) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97126715
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C14H16ClNO3S/c1-2-6-14(13(18)19)7-3-8-16(9-14)12(17)10-4-5-11(15)20-10/h2,4-5H,1,3,6-9H2,(H,18,19)/t14-/m0/s1
InChIKeyQCWHFQUGFZXKBP-AWEZNQCLSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
CID 97152804
1-(5-methylpyrazine-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86283011
(3R)-1-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97137758
(5S)-9-(5-chlorothiophene-2-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99981305
(3S)-1-(4-methylpiperazine-1-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97120677
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72894630
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
8-(5-chlorothiophene-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 70754635
3-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164529
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97148072
1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72922657

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97126715) is (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is QCWHFQUGFZXKBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-2-6-14(13(18)19)7-3-8-16(9-14)12(17)10-4-5-11(15)20-10/h2,4-5H,1,3,6-9H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
(3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 313.81 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-chlorothiophene-2-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97126715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).