2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide

C18H25ClN2O4 — CID 88870956

IUPAC2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(O)C=C1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)15(17(25)21-8-4-5-11(21)10-22)20-16(24)13-7-6-12(23)9-14(13)19/h6-7,10-12,15,23H,4-5,8-9H2,1-3H3,(H,20,24)/t11-,12?,15+/m0/s1
InChIKeyVNJIQUZGYJSWMY-CPNOVKFWSA-N
MW368.86 g/mol
LogP1.52
Rot. Bonds4

About 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide

2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide (PubChem CID 88870956) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide
PubChem CID88870956
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(O)C=C1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)15(17(25)21-8-4-5-11(21)10-22)20-16(24)13-7-6-12(23)9-14(13)19/h6-7,10-12,15,23H,4-5,8-9H2,1-3H3,(H,20,24)/t11-,12?,15+/m0/s1
InChIKeyVNJIQUZGYJSWMY-CPNOVKFWSA-N
XLogP1.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide (CID 88870956) is 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide is CC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(O)C=C1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VNJIQUZGYJSWMY-CPNOVKFWSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-18(2,3)15(17(25)21-8-4-5-11(21)10-22)20-16(24)13-7-6-12(23)9-14(13)19/h6-7,10-12,15,23H,4-5,8-9H2,1-3H3,(H,20,24)/t11-,12?,15+/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide?
2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-hydroxycyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88870956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).