tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid

C12H21NO3 — CID 66545373

IUPACtert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(=O)CC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-12(2,3)13(11(15)16)8-9-4-6-10(14)7-5-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyFEFJBKNHDLMLLL-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.52
Rot. Bonds2

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

tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid (PubChem CID 66545373) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid
PubChem CID66545373
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(=O)CC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-12(2,3)13(11(15)16)8-9-4-6-10(14)7-5-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyFEFJBKNHDLMLLL-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid (CID 66545373) is tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid is CC(C)(C)N(CC1CCC(=O)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid?
The InChIKey is FEFJBKNHDLMLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)13(11(15)16)8-9-4-6-10(14)7-5-9/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid?
tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid has a molecular weight of 227.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid is sourced from PubChem (CID 66545373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).