methyl N-(5-methyl-2-oxohexan-3-yl)carbamate

C9H17NO3 — CID 76748029

IUPACmethyl N-(5-methyl-2-oxohexan-3-yl)carbamate
SMILESCOC(=O)NC(CC(C)C)C(C)=O
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(7(3)11)10-9(12)13-4/h6,8H,5H2,1-4H3,(H,10,12)
InChIKeyKZRCPITUKBIJMW-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.35
Rot. Bonds4

About methyl N-(5-methyl-2-oxohexan-3-yl)carbamate

methyl N-(5-methyl-2-oxohexan-3-yl)carbamate (PubChem CID 76748029) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl N-(5-methyl-2-oxohexan-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(5-methyl-2-oxohexan-3-yl)carbamate
PubChem CID76748029
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl N-(5-methyl-2-oxohexan-3-yl)carbamate
SMILESCOC(=O)NC(CC(C)C)C(C)=O
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(7(3)11)10-9(12)13-4/h6,8H,5H2,1-4H3,(H,10,12)
InChIKeyKZRCPITUKBIJMW-UHFFFAOYSA-N
XLogP1.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate
CID 59450088
methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700674
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
methyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 47407232
methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane
CID 158339082
methyl N-(4-methylpentan-2-yl)carbamate
CID 88914319
4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423220
methyl N-[(3R)-2-oxoheptan-3-yl]carbamate
CID 58257437
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277

Frequently Asked Questions

What is the IUPAC name of methyl N-(5-methyl-2-oxohexan-3-yl)carbamate?
The IUPAC name of methyl N-(5-methyl-2-oxohexan-3-yl)carbamate (CID 76748029) is methyl N-(5-methyl-2-oxohexan-3-yl)carbamate.
What is the SMILES notation for methyl N-(5-methyl-2-oxohexan-3-yl)carbamate?
The canonical SMILES for methyl N-(5-methyl-2-oxohexan-3-yl)carbamate is COC(=O)NC(CC(C)C)C(C)=O.
What is the InChIKey of methyl N-(5-methyl-2-oxohexan-3-yl)carbamate?
The InChIKey is KZRCPITUKBIJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)5-8(7(3)11)10-9(12)13-4/h6,8H,5H2,1-4H3,(H,10,12).
What are the key properties of methyl N-(5-methyl-2-oxohexan-3-yl)carbamate?
methyl N-(5-methyl-2-oxohexan-3-yl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-methyl-2-oxohexan-3-yl)carbamate is sourced from PubChem (CID 76748029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).