tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid

C14H19NO3 — CID 87311511

IUPACtert-butyl-(3-oxo-2-phenylpropyl)carbamic acid
SMILESCC(C)(C)N(CC(C=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3/c1-14(2,3)15(13(17)18)9-12(10-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,17,18)
InChIKeySPJQFQNQMRKZRF-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid

tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid (PubChem CID 87311511) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(3-oxo-2-phenylpropyl)carbamic acid
PubChem CID87311511
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl-(3-oxo-2-phenylpropyl)carbamic acid
SMILESCC(C)(C)N(CC(C=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3/c1-14(2,3)15(13(17)18)9-12(10-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,17,18)
InChIKeySPJQFQNQMRKZRF-UHFFFAOYSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-2-phenylpropanal
CID 174693852
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
[2-amino-2-(2-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 67066199
2-(4-bromophenyl)propyl-tert-butylcarbamic acid
CID 22996525
tert-butyl-[3-[tert-butyl(carboxy)amino]-2-hydroxypropyl]carbamic acid
CID 138610691
[2-amino-2-(3-methoxyphenyl)ethyl]-tert-butylcarbamic acid
CID 89499594
[(2R)-2-amino-2-(4-fluorophenyl)ethyl]-tert-butylcarbamic acid
CID 68602940
methyl 6-oxo-2,5-diphenylhexanoate
CID 175142316
tert-butyl-[(2S)-2-fluoro-3-hydroxypropyl]carbamic acid
CID 23567967
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamic acid
CID 90232341
[(2R)-2-aminopropyl]-tert-butylcarbamic acid
CID 97170149

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid?
The IUPAC name of tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid (CID 87311511) is tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid.
What is the SMILES notation for tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid?
The canonical SMILES for tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid is CC(C)(C)N(CC(C=O)c1ccccc1)C(=O)O.
What is the InChIKey of tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid?
The InChIKey is SPJQFQNQMRKZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)15(13(17)18)9-12(10-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid?
tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid has a molecular weight of 249.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid is sourced from PubChem (CID 87311511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).