[(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate

C18H23ClN2O3 — CID 96524520

IUPAC[(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate
SMILESCC(C)[C@@H](C#N)OC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl
InChIInChI=1S/C18H23ClN2O3/c1-11(2)15(10-20)24-17(23)13-8-12(6-7-14(13)19)21-16(22)9-18(3,4)5/h6-8,11,15H,9H2,1-5H3,(H,21,22)/t15-/m1/s1
InChIKeyIVDQJCNJDQLHHR-OAHLLOKOSA-N
MW350.85 g/mol
LogP4.42
Rot. Bonds5

About [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate

[(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate (PubChem CID 96524520) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate.

Molecular Properties

Compound Name[(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate
PubChem CID96524520
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name[(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate
SMILESCC(C)[C@@H](C#N)OC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl
InChIInChI=1S/C18H23ClN2O3/c1-11(2)15(10-20)24-17(23)13-8-12(6-7-14(13)19)21-16(22)9-18(3,4)5/h6-8,11,15H,9H2,1-5H3,(H,21,22)/t15-/m1/s1
InChIKeyIVDQJCNJDQLHHR-OAHLLOKOSA-N
XLogP4.42
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid
CID 120534859
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
CID 119525205
2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 120528522
N-(2-amino-2-ethylbutyl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
CID 119644009
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 9451643
methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate
CID 38239611
N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide
CID 119596885
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506
propan-2-yl 2-chloro-5-[[2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]acetyl]amino]benzoate
CID 50974626
N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119547071

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate?
The IUPAC name of [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate (CID 96524520) is [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate.
What is the SMILES notation for [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate?
The canonical SMILES for [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate is CC(C)[C@@H](C#N)OC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl.
What is the InChIKey of [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate?
The InChIKey is IVDQJCNJDQLHHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-11(2)15(10-20)24-17(23)13-8-12(6-7-14(13)19)21-16(22)9-18(3,4)5/h6-8,11,15H,9H2,1-5H3,(H,21,22)/t15-/m1/s1.
What are the key properties of [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate?
[(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate has a molecular weight of 350.85 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate is sourced from PubChem (CID 96524520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).