phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate

C15H20N2O3 — CID 144619353

IUPACphenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate
SMILESCC(C)(CC(C)(C)NC(=O)Oc1ccccc1)N=C=O
InChIInChI=1S/C15H20N2O3/c1-14(2,16-11-18)10-15(3,4)17-13(19)20-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,17,19)
InChIKeyRGVUDMFGHZGVQF-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.06
Rot. Bonds5

About phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate

phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate (PubChem CID 144619353) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate
PubChem CID144619353
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namephenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate
SMILESCC(C)(CC(C)(C)NC(=O)Oc1ccccc1)N=C=O
InChIInChI=1S/C15H20N2O3/c1-14(2,16-11-18)10-15(3,4)17-13(19)20-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,17,19)
InChIKeyRGVUDMFGHZGVQF-UHFFFAOYSA-N
XLogP3.06
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 79793085
2,2,3-trimethyl-3-(phenoxycarbonylamino)butanoic acid
CID 65266350
phenyl N-(1,1,2-trifluoroethyl)carbamate
CID 155690482
phenyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059186
2-(phenoxycarbonylamino)-2-phenylpropanoic acid
CID 62489572
methyl 2,3-dimethyl-2-(phenoxycarbonylamino)butanoate
CID 174910098
phenyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate
CID 61121026
phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
CID 166171820
phenyl N-(N-tert-butyl-C-methylcarbonimidoyl)carbamate
CID 23660946
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl N-phenoxycarbonylcarbamate
CID 11043392
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414

Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate?
The IUPAC name of phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate (CID 144619353) is phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate.
What is the SMILES notation for phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate?
The canonical SMILES for phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate is CC(C)(CC(C)(C)NC(=O)Oc1ccccc1)N=C=O.
What is the InChIKey of phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate?
The InChIKey is RGVUDMFGHZGVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-14(2,16-11-18)10-15(3,4)17-13(19)20-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,17,19).
What are the key properties of phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate?
phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate has a molecular weight of 276.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-isocyanato-2,4-dimethylpentan-2-yl)carbamate is sourced from PubChem (CID 144619353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).