tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate

C14H20NO3- — CID 87963994

IUPACtert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
SMILESCC(Cc1ccccc1)N([O-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H20NO3/c1-11(10-12-8-6-5-7-9-12)15(17)13(16)18-14(2,3)4/h5-9,11H,10H2,1-4H3/q-1
InChIKeyRIHQAVXRMRBEQG-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate

tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate (PubChem CID 87963994) has the molecular formula C14H20NO3- and a molecular weight of 250.32 g/mol. Its IUPAC name is tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
PubChem CID87963994
Molecular FormulaC14H20NO3-
Molecular Weight250.32 g/mol
Exact Mass250.14
IUPAC Nametert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
SMILESCC(Cc1ccccc1)N([O-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H20NO3/c1-11(10-12-8-6-5-7-9-12)15(17)13(16)18-14(2,3)4/h5-9,11H,10H2,1-4H3/q-1
InChIKeyRIHQAVXRMRBEQG-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate
CID 142297238
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate (CID 87963994) is tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate is CC(Cc1ccccc1)N([O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate?
The InChIKey is RIHQAVXRMRBEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO3/c1-11(10-12-8-6-5-7-9-12)15(17)13(16)18-14(2,3)4/h5-9,11H,10H2,1-4H3/q-1.
What are the key properties of tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate?
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate has a molecular weight of 250.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 87963994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).