2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide

C14H16Cl2N2O3 — CID 88870946

IUPAC2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESO=C[C@@H]1CCCN1C(=O)CNC(=O)C1=C(Cl)C(Cl)CC=C1
InChIInChI=1S/C14H16Cl2N2O3/c15-11-5-1-4-10(13(11)16)14(21)17-7-12(20)18-6-2-3-9(18)8-19/h1,4,8-9,11H,2-3,5-7H2,(H,17,21)/t9-,11?/m0/s1
InChIKeyTUEKNGSTZZTCEV-FTNKSUMCSA-N
MW331.20 g/mol
LogP1.35
Rot. Bonds4

About 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide

2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 88870946) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID88870946
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESO=C[C@@H]1CCCN1C(=O)CNC(=O)C1=C(Cl)C(Cl)CC=C1
InChIInChI=1S/C14H16Cl2N2O3/c15-11-5-1-4-10(13(11)16)14(21)17-7-12(20)18-6-2-3-9(18)8-19/h1,4,8-9,11H,2-3,5-7H2,(H,17,21)/t9-,11?/m0/s1
InChIKeyTUEKNGSTZZTCEV-FTNKSUMCSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
CID 88985035
4-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88275200
2-chloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxycyclohexa-1,5-diene-1-carboxamide
CID 88870955
2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
CID 88870969
(2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88870973
(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88984985
(2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88985013
2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide
CID 88985084
2,4-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
CID 88985100
2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 88985143

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide (CID 88870946) is 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide is O=C[C@@H]1CCCN1C(=O)CNC(=O)C1=C(Cl)C(Cl)CC=C1.
What is the InChIKey of 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is TUEKNGSTZZTCEV-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c15-11-5-1-4-10(13(11)16)14(21)17-7-12(20)18-6-2-3-9(18)8-19/h1,4,8-9,11H,2-3,5-7H2,(H,17,21)/t9-,11?/m0/s1.
What are the key properties of 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 331.20 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88870946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).