tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate

C15H21NO3 — CID 10015626

IUPACtert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC=O)Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-13(9-10-17)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKeyBIUYWIKFGQHAFZ-CYBMUJFWSA-N
MW263.34 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 10015626) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID10015626
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC=O)Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-13(9-10-17)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKeyBIUYWIKFGQHAFZ-CYBMUJFWSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate (CID 10015626) is tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CC=O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is BIUYWIKFGQHAFZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-13(9-10-17)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3,(H,16,18)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 263.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10015626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).