benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate

C16H23NO3 — CID 11780822

IUPACbenzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
SMILESCC(=O)CC(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-12(2)9-15(10-13(3)18)17-16(19)20-11-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,17,19)
InChIKeyNWUAGJRJZGYLGT-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.31
Rot. Bonds7

About benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate

benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate (PubChem CID 11780822) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
PubChem CID11780822
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebenzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
SMILESCC(=O)CC(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-12(2)9-15(10-13(3)18)17-16(19)20-11-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,17,19)
InChIKeyNWUAGJRJZGYLGT-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate
CID 59066093
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-[1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamate
CID 23316640
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate
CID 177479953
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate
CID 101216373

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate?
The IUPAC name of benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate (CID 11780822) is benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate.
What is the SMILES notation for benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate?
The canonical SMILES for benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate is CC(=O)CC(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate?
The InChIKey is NWUAGJRJZGYLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)9-15(10-13(3)18)17-16(19)20-11-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,17,19).
What are the key properties of benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate?
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate has a molecular weight of 277.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate is sourced from PubChem (CID 11780822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).