benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate

C21H25NO3 — CID 59862824

IUPACbenzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
SMILESCC(C)(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)19(23)18(14-16-10-6-4-7-11-16)22-20(24)25-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,22,24)
InChIKeyQBUKZACAMPZQRD-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.14
Rot. Bonds6

About benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate

benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate (PubChem CID 59862824) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
PubChem CID59862824
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
SMILESCC(C)(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)19(23)18(14-16-10-6-4-7-11-16)22-20(24)25-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,22,24)
InChIKeyQBUKZACAMPZQRD-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]carbamate
CID 102317828
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate?
The IUPAC name of benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate (CID 59862824) is benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate?
The canonical SMILES for benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate is CC(C)(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate?
The InChIKey is QBUKZACAMPZQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)19(23)18(14-16-10-6-4-7-11-16)22-20(24)25-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,22,24).
What are the key properties of benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate?
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate has a molecular weight of 339.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate is sourced from PubChem (CID 59862824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).