tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate

C13H25NO3 — CID 86647903

IUPACtert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
SMILESCC1(O)CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(15)14-9-10-5-7-13(4,16)8-6-10/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyDLULOOFOUJIUAT-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate

tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate (PubChem CID 86647903) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
PubChem CID86647903
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
SMILESCC1(O)CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(15)14-9-10-5-7-13(4,16)8-6-10/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyDLULOOFOUJIUAT-UHFFFAOYSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[[3-(aminomethyl)-3-hydroxycyclobutyl]methyl]carbamate
CID 139022576
tert-butyl N-[(2,2-dimethylpiperidin-4-yl)methyl]carbamate
CID 84801666
tert-butyl N-[(1-cyclobutylpiperidin-4-yl)methyl]carbamate
CID 53256365
tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate
CID 121207022
tert-butyl N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]carbamate
CID 22106811
tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
CID 22408679
tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
CID 171338256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate (CID 86647903) is tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate is CC1(O)CCC(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate?
The InChIKey is DLULOOFOUJIUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)17-11(15)14-9-10-5-7-13(4,16)8-6-10/h10,16H,5-9H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate?
tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 86647903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).