(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid

C15H15Cl2NO3 — CID 78925353

IUPAC(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H15Cl2NO3/c16-12-5-3-10(8-13(12)17)4-6-14(19)18-7-1-2-11(9-18)15(20)21/h3-6,8,11H,1-2,7,9H2,(H,20,21)/b6-4+/t11-/m0/s1
InChIKeyNIDFZAPENXJLTN-MALLOTDXSA-N
MW328.19 g/mol
LogP3.33
Rot. Bonds3

About (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid

(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 78925353) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID78925353
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H15Cl2NO3/c16-12-5-3-10(8-13(12)17)4-6-14(19)18-7-1-2-11(9-18)15(20)21/h3-6,8,11H,1-2,7,9H2,(H,20,21)/b6-4+/t11-/m0/s1
InChIKeyNIDFZAPENXJLTN-MALLOTDXSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.33
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

1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906
1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794677
1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidine-3-carboxylic acid
CID 167868580

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid (CID 78925353) is (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is NIDFZAPENXJLTN-MALLOTDXSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c16-12-5-3-10(8-13(12)17)4-6-14(19)18-7-1-2-11(9-18)15(20)21/h3-6,8,11H,1-2,7,9H2,(H,20,21)/b6-4+/t11-/m0/s1.
What are the key properties of (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 78925353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).