propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate

C14H17NO4 — CID 141033065

IUPACpropan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate
SMILESCC(C)OC(=O)C(O)(CCc1ccccc1)N=C=O
InChIInChI=1S/C14H17NO4/c1-11(2)19-13(17)14(18,15-10-16)9-8-12-6-4-3-5-7-12/h3-7,11,18H,8-9H2,1-2H3
InChIKeyBXRZDMYSEHCGFM-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.60
Rot. Bonds6

About propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate

propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate (PubChem CID 141033065) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate
PubChem CID141033065
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namepropan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate
SMILESCC(C)OC(=O)C(O)(CCc1ccccc1)N=C=O
InChIInChI=1S/C14H17NO4/c1-11(2)19-13(17)14(18,15-10-16)9-8-12-6-4-3-5-7-12/h3-7,11,18H,8-9H2,1-2H3
InChIKeyBXRZDMYSEHCGFM-UHFFFAOYSA-N
XLogP1.60
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbutanoate
CID 151827958
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate
CID 54454265
propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate
CID 141033083
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate?
The IUPAC name of propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate (CID 141033065) is propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate?
The canonical SMILES for propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate is CC(C)OC(=O)C(O)(CCc1ccccc1)N=C=O.
What is the InChIKey of propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate?
The InChIKey is BXRZDMYSEHCGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-11(2)19-13(17)14(18,15-10-16)9-8-12-6-4-3-5-7-12/h3-7,11,18H,8-9H2,1-2H3.
What are the key properties of propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate?
propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate has a molecular weight of 263.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-hydroxy-2-isocyanato-4-phenylbutanoate is sourced from PubChem (CID 141033065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).