2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate

C19H28ClN3O3 — CID 101352774

IUPAC2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
SMILESCC(C)N(C(=O)C1=CN(C(=O)OCC(C)(C)C)[C@H](C#N)C=C1Cl)C(C)C
InChIInChI=1S/C19H28ClN3O3/c1-12(2)23(13(3)4)17(24)15-10-22(14(9-21)8-16(15)20)18(25)26-11-19(5,6)7/h8,10,12-14H,11H2,1-7H3/t14-/m0/s1
InChIKeyUQABCTSOYXEZKL-AWEZNQCLSA-N
MW381.90 g/mol
LogP4.03
Rot. Bonds4

About 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate

2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate (PubChem CID 101352774) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
PubChem CID101352774
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
SMILESCC(C)N(C(=O)C1=CN(C(=O)OCC(C)(C)C)[C@H](C#N)C=C1Cl)C(C)C
InChIInChI=1S/C19H28ClN3O3/c1-12(2)23(13(3)4)17(24)15-10-22(14(9-21)8-16(15)20)18(25)26-11-19(5,6)7/h8,10,12-14H,11H2,1-7H3/t14-/m0/s1
InChIKeyUQABCTSOYXEZKL-AWEZNQCLSA-N
XLogP4.03
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2,2-dimethylpropyl 4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 134998230
2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 101352772
2,2-dimethylpropyl (2S)-4-bromo-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 101352775
ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 122225385

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate (CID 101352774) is 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate is CC(C)N(C(=O)C1=CN(C(=O)OCC(C)(C)C)[C@H](C#N)C=C1Cl)C(C)C.
What is the InChIKey of 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
The InChIKey is UQABCTSOYXEZKL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-12(2)23(13(3)4)17(24)15-10-22(14(9-21)8-16(15)20)18(25)26-11-19(5,6)7/h8,10,12-14H,11H2,1-7H3/t14-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 101352774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).