tert-butyl N-(2-benzyl-3-oxohexyl)carbamate

C18H27NO3 — CID 11208944

IUPACtert-butyl N-(2-benzyl-3-oxohexyl)carbamate
SMILESCCCC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C18H27NO3/c1-5-9-16(20)15(12-14-10-7-6-8-11-14)13-19-17(21)22-18(2,3)4/h6-8,10-11,15H,5,9,12-13H2,1-4H3,(H,19,21)
InChIKeyQCJCSPVIYUXJPH-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl N-(2-benzyl-3-oxohexyl)carbamate

tert-butyl N-(2-benzyl-3-oxohexyl)carbamate (PubChem CID 11208944) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-(2-benzyl-3-oxohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-benzyl-3-oxohexyl)carbamate
PubChem CID11208944
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl N-(2-benzyl-3-oxohexyl)carbamate
SMILESCCCC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C18H27NO3/c1-5-9-16(20)15(12-14-10-7-6-8-11-14)13-19-17(21)22-18(2,3)4/h6-8,10-11,15H,5,9,12-13H2,1-4H3,(H,19,21)
InChIKeyQCJCSPVIYUXJPH-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]propyl]carbamate
CID 107862352
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
CID 170899853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-benzyl-3-oxohexyl)carbamate?
The IUPAC name of tert-butyl N-(2-benzyl-3-oxohexyl)carbamate (CID 11208944) is tert-butyl N-(2-benzyl-3-oxohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-benzyl-3-oxohexyl)carbamate?
The canonical SMILES for tert-butyl N-(2-benzyl-3-oxohexyl)carbamate is CCCC(=O)C(CNC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-(2-benzyl-3-oxohexyl)carbamate?
The InChIKey is QCJCSPVIYUXJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-9-16(20)15(12-14-10-7-6-8-11-14)13-19-17(21)22-18(2,3)4/h6-8,10-11,15H,5,9,12-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-(2-benzyl-3-oxohexyl)carbamate?
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate has a molecular weight of 305.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-benzyl-3-oxohexyl)carbamate is sourced from PubChem (CID 11208944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).