methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate

C9H17NO3 — CID 88887792

IUPACmethyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCCC(=O)[C@H](NC(=O)OC)C(C)C
InChIInChI=1S/C9H17NO3/c1-5-7(11)8(6(2)3)10-9(12)13-4/h6,8H,5H2,1-4H3,(H,10,12)/t8-/m1/s1
InChIKeyJFXAZRHIJNRFSL-MRVPVSSYSA-N
MW187.24 g/mol
LogP1.35
Rot. Bonds4

About methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate

methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate (PubChem CID 88887792) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
PubChem CID88887792
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
SMILESCCC(=O)[C@H](NC(=O)OC)C(C)C
InChIInChI=1S/C9H17NO3/c1-5-7(11)8(6(2)3)10-9(12)13-4/h6,8H,5H2,1-4H3,(H,10,12)/t8-/m1/s1
InChIKeyJFXAZRHIJNRFSL-MRVPVSSYSA-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

tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
N-[(3S)-2-methyl-4-oxohexan-3-yl]acetamide
CID 89131708
methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
CID 141273313
(2R)-2-amino-3-methyl-N-[(3S)-2-methyl-4-oxohexan-3-yl]butanamide
CID 155089118
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
methyl N-[(2R)-1-[[(4R)-2,4-dimethylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457239
methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
CID 130457173
methyl N-(2,4-dioxohexan-3-yl)carbamate
CID 123508434
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
(E)-3-methyl-N-(2-methyl-4-oxohexan-3-yl)pent-2-enamide
CID 121464223
methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate
CID 58185460

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate (CID 88887792) is methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate is CCC(=O)[C@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate?
The InChIKey is JFXAZRHIJNRFSL-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-7(11)8(6(2)3)10-9(12)13-4/h6,8H,5H2,1-4H3,(H,10,12)/t8-/m1/s1.
What are the key properties of methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate?
methyl N-[(3R)-2-methyl-4-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-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 88887792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).