methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate

C11H21NO4 — CID 130396767

IUPACmethyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C(C)(C)C)C(C)OC
InChIInChI=1S/C11H21NO4/c1-7(15-5)8(12-10(14)16-6)9(13)11(2,3)4/h7-8H,1-6H3,(H,12,14)/t7?,8-/m0/s1
InChIKeyZYRGMNMAAJJEEZ-MQWKRIRWSA-N
MW231.29 g/mol
LogP1.36
Rot. Bonds4

About methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate

methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate (PubChem CID 130396767) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
PubChem CID130396767
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C(C)(C)C)C(C)OC
InChIInChI=1S/C11H21NO4/c1-7(15-5)8(12-10(14)16-6)9(13)11(2,3)4/h7-8H,1-6H3,(H,12,14)/t7?,8-/m0/s1
InChIKeyZYRGMNMAAJJEEZ-MQWKRIRWSA-N
XLogP1.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59450089
methyl N-[(2S,3S)-2-methoxy-4-oxopentan-3-yl]carbamate
CID 87502135
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
methyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethyl-4-oxohexan-3-yl]carbamate
CID 59470831
methyl N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate
CID 59450088
methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane
CID 158339082
tert-butyl N-(1-hydroxy-2-methoxypropyl)carbamate
CID 87884669
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
methyl N-[(1R)-1-phosphanylethyl]carbamate
CID 122592062
methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate
CID 76752084
methyl N-(4-methoxy-4-methylpentan-2-yl)carbamate
CID 173238206
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate (CID 130396767) is methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate is COC(=O)N[C@H](C(=O)C(C)(C)C)C(C)OC.
What is the InChIKey of methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
The InChIKey is ZYRGMNMAAJJEEZ-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(15-5)8(12-10(14)16-6)9(13)11(2,3)4/h7-8H,1-6H3,(H,12,14)/t7?,8-/m0/s1.
What are the key properties of methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate has a molecular weight of 231.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 130396767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).