propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate

C14H15NO4 — CID 141033083

IUPACpropan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate
SMILESCC(C)OC(=O)C(=O)C(Cc1ccccc1)N=C=O
InChIInChI=1S/C14H15NO4/c1-10(2)19-14(18)13(17)12(15-9-16)8-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3
InChIKeyCSUSGKJNPCCHQK-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.45
Rot. Bonds6

About propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate

propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate (PubChem CID 141033083) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate
PubChem CID141033083
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namepropan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate
SMILESCC(C)OC(=O)C(=O)C(Cc1ccccc1)N=C=O
InChIInChI=1S/C14H15NO4/c1-10(2)19-14(18)13(17)12(15-9-16)8-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3
InChIKeyCSUSGKJNPCCHQK-UHFFFAOYSA-N
XLogP1.45
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
2-isocyanato-3-phenylpropanamide
CID 151880356
(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
CID 100968088
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
2-[(2-isocyanato-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 174282447
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 14264444
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)azanium chloride
CID 2827639

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate?
The IUPAC name of propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate (CID 141033083) is propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate?
The canonical SMILES for propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate is CC(C)OC(=O)C(=O)C(Cc1ccccc1)N=C=O.
What is the InChIKey of propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate?
The InChIKey is CSUSGKJNPCCHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-10(2)19-14(18)13(17)12(15-9-16)8-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3.
What are the key properties of propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate?
propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate has a molecular weight of 261.28 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 141033083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).