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

C10H19NO4 — CID 59450089

IUPACmethyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)C(C)(C)C)[C@H](C)O
InChIInChI=1S/C10H19NO4/c1-6(12)7(11-9(14)15-5)8(13)10(2,3)4/h6-7,12H,1-5H3,(H,11,14)/t6-,7+/m0/s1
InChIKeyDJWTVPZHAHPTEK-NKWVEPMBSA-N
MW217.26 g/mol
LogP0.71
Rot. Bonds3

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

methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate (PubChem CID 59450089) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
PubChem CID59450089
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Namemethyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)C(C)(C)C)[C@H](C)O
InChIInChI=1S/C10H19NO4/c1-6(12)7(11-9(14)15-5)8(13)10(2,3)4/h6-7,12H,1-5H3,(H,11,14)/t6-,7+/m0/s1
InChIKeyDJWTVPZHAHPTEK-NKWVEPMBSA-N
XLogP0.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 130396767
3-hydroxy-2-(methoxycarbonylamino)butanethioic S-acid
CID 123609347
(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane
CID 161287453
(4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one
CID 177276699
methyl N-[(2S,3S,5S)-2-hydroxy-4-oxo-5-sulfanylhexan-3-yl]carbamate
CID 153093857
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-(3-hydroxybutan-2-yl)carbamate
CID 20667189
cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87920058
methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane
CID 158339082
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate (CID 59450089) is methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate is COC(=O)N[C@@H](C(=O)C(C)(C)C)[C@H](C)O.
What is the InChIKey of methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
The InChIKey is DJWTVPZHAHPTEK-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H19NO4/c1-6(12)7(11-9(14)15-5)8(13)10(2,3)4/h6-7,12H,1-5H3,(H,11,14)/t6-,7+/m0/s1.
What are the key properties of methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate has a molecular weight of 217.26 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 59450089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).