benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate

C21H25NO3 — CID 70447472

IUPACbenzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
SMILESCC(C)CC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-16(2)13-20(23)19(14-17-9-5-3-6-10-17)22-21(24)25-15-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,22,24)
InChIKeyYFRRSMNUIKUUTI-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.14
Rot. Bonds8

About benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate

benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate (PubChem CID 70447472) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
PubChem CID70447472
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
SMILESCC(C)CC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-16(2)13-20(23)19(14-17-9-5-3-6-10-17)22-21(24)25-15-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,22,24)
InChIKeyYFRRSMNUIKUUTI-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
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CID 4283517
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 70049940
benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 54331254
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate?
The IUPAC name of benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate (CID 70447472) is benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate?
The canonical SMILES for benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate is CC(C)CC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate?
The InChIKey is YFRRSMNUIKUUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16(2)13-20(23)19(14-17-9-5-3-6-10-17)22-21(24)25-15-18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,22,24).
What are the key properties of benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate?
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate has a molecular weight of 339.44 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate is sourced from PubChem (CID 70447472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).