tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid

C13H25NO3 — CID 66725504

IUPACtert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid
SMILESCC1(O)CCC(CN(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)14(11(15)16)9-10-5-7-13(4,17)8-6-10/h10,17H,5-9H2,1-4H3,(H,15,16)
InChIKeyGZVPKTQSWONMNV-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid

tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid (PubChem CID 66725504) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid
PubChem CID66725504
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid
SMILESCC1(O)CCC(CN(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)14(11(15)16)9-10-5-7-13(4,17)8-6-10/h10,17H,5-9H2,1-4H3,(H,15,16)
InChIKeyGZVPKTQSWONMNV-UHFFFAOYSA-N
XLogP2.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl-[(4-hydroxycyclohexyl)methyl]carbamic acid
CID 66699956
Tert-butyl-[(4-methoxycyclohexyl)methyl]carbamic acid
CID 67249830
Tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid
CID 67469365
tert-butyl-[(1R)-1-(4-hydroxycyclohexyl)ethyl]carbamic acid
CID 89964639
tert-butyl N-ethyl-N-[2-(4-hydroxy-4-methylcyclohexyl)ethyl]carbamate
CID 90745543
N-tert-butyl-N-[(4-hydroxycyclohexyl)methyl]carbamate
CID 71433494
tert-butyl N-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methylcarbamate
CID 165987161

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid (CID 66725504) is tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid is CC1(O)CCC(CN(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid?
The InChIKey is GZVPKTQSWONMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)14(11(15)16)9-10-5-7-13(4,17)8-6-10/h10,17H,5-9H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid?
tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid has a molecular weight of 243.35 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamic acid is sourced from PubChem (CID 66725504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).