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

C19H27ClN2O3 — CID 88985143

IUPAC2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCC1CC=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C=O)C(C)(C)C)=C1Cl
InChIInChI=1S/C19H27ClN2O3/c1-12-7-5-9-14(15(12)20)17(24)21-16(19(2,3)4)18(25)22-10-6-8-13(22)11-23/h5,9,11-13,16H,6-8,10H2,1-4H3,(H,21,24)/t12?,13-,16+/m0/s1
InChIKeyCYBOIBFQALFKPA-XBUJOUKBSA-N
MW366.89 g/mol
LogP2.80
Rot. Bonds4

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

2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 88985143) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-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]-3-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID88985143
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCC1CC=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C=O)C(C)(C)C)=C1Cl
InChIInChI=1S/C19H27ClN2O3/c1-12-7-5-9-14(15(12)20)17(24)21-16(19(2,3)4)18(25)22-10-6-8-13(22)11-23/h5,9,11-13,16H,6-8,10H2,1-4H3,(H,21,24)/t12?,13-,16+/m0/s1
InChIKeyCYBOIBFQALFKPA-XBUJOUKBSA-N
XLogP2.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]-3-methylcyclohexa-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]-3-methylcyclohexa-1,5-diene-1-carboxamide (CID 88985143) is 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-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]-3-methylcyclohexa-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]-3-methylcyclohexa-1,5-diene-1-carboxamide is CC1CC=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C=O)C(C)(C)C)=C1Cl.
What is the InChIKey of 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is CYBOIBFQALFKPA-XBUJOUKBSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-12-7-5-9-14(15(12)20)17(24)21-16(19(2,3)4)18(25)22-10-6-8-13(22)11-23/h5,9,11-13,16H,6-8,10H2,1-4H3,(H,21,24)/t12?,13-,16+/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]-3-methylcyclohexa-1,5-diene-1-carboxamide?
2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 366.89 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88985143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).