[1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate

C14H21NO3 — CID 123389134

IUPAC[1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate
SMILESCNC(=O)OC(C(C)C)C(O)c1ccccc1C
InChIInChI=1S/C14H21NO3/c1-9(2)13(18-14(17)15-4)12(16)11-8-6-5-7-10(11)3/h5-9,12-13,16H,1-4H3,(H,15,17)
InChIKeyLGKCLDWEKQBKRK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.41
Rot. Bonds4

About [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate

[1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate (PubChem CID 123389134) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate
PubChem CID123389134
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate
SMILESCNC(=O)OC(C(C)C)C(O)c1ccccc1C
InChIInChI=1S/C14H21NO3/c1-9(2)13(18-14(17)15-4)12(16)11-8-6-5-7-10(11)3/h5-9,12-13,16H,1-4H3,(H,15,17)
InChIKeyLGKCLDWEKQBKRK-UHFFFAOYSA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-methyl-2-(2-methylphenyl)propanamide
CID 97305047
[1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
CID 123940919
2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
2-hydroxy-4-(2-methylphenyl)pentan-3-one
CID 66769752
[1-hydroxy-1-(2-methylphenyl)propan-2-yl] N-benzylcarbamate
CID 123699873
methyl N-[1-(2-methylphenyl)ethyl]carbamate
CID 112683657
(3R)-3-(2-methylphenyl)butan-2-one
CID 90139628
[(1S)-1-(2-methylphenyl)ethyl] acetate
CID 102370508
[(1R)-1-(2-methylphenyl)ethyl] acetate
CID 11062959
2-methoxy-N-[1-(2-methylphenyl)ethyl]propanamide
CID 112685603
1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one
CID 59036554

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate?
The IUPAC name of [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate (CID 123389134) is [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate.
What is the SMILES notation for [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate?
The canonical SMILES for [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate is CNC(=O)OC(C(C)C)C(O)c1ccccc1C.
What is the InChIKey of [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate?
The InChIKey is LGKCLDWEKQBKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)13(18-14(17)15-4)12(16)11-8-6-5-7-10(11)3/h5-9,12-13,16H,1-4H3,(H,15,17).
What are the key properties of [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate?
[1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate has a molecular weight of 251.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-methylcarbamate is sourced from PubChem (CID 123389134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).