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

C19H29N3O3 — CID 101352772

IUPAC2,2-dimethylpropyl (2S)-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=C1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-13(2)22(14(3)4)17(23)15-8-9-16(10-20)21(11-15)18(24)25-12-19(5,6)7/h8-9,11,13-14,16H,12H2,1-7H3/t16-/m0/s1
InChIKeyRHDQWPPNEHPZTQ-INIZCTEOSA-N
MW347.46 g/mol
LogP3.46
Rot. Bonds4

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

2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate (PubChem CID 101352772) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
PubChem CID101352772
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2,2-dimethylpropyl (2S)-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=C1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-13(2)22(14(3)4)17(23)15-8-9-16(10-20)21(11-15)18(24)25-12-19(5,6)7/h8-9,11,13-14,16H,12H2,1-7H3/t16-/m0/s1
InChIKeyRHDQWPPNEHPZTQ-INIZCTEOSA-N
XLogP3.46
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate
CID 101352770
2,2-dimethylpropyl 4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 134998230
2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 101352774
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)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate (CID 101352772) is 2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-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=C1)C(C)C.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
The InChIKey is RHDQWPPNEHPZTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)22(14(3)4)17(23)15-8-9-16(10-20)21(11-15)18(24)25-12-19(5,6)7/h8-9,11,13-14,16H,12H2,1-7H3/t16-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.46, 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)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 101352772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).