tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid

C11H19NO3 — CID 97170156

IUPACtert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C11H19NO3/c1-11(2,3)12(10(14)15)8-5-4-6-9(13)7-8/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyIQLWWXRHIIEPSX-MRVPVSSYSA-N
MW213.28 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid

tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid (PubChem CID 97170156) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid
PubChem CID97170156
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C11H19NO3/c1-11(2,3)12(10(14)15)8-5-4-6-9(13)7-8/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyIQLWWXRHIIEPSX-MRVPVSSYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Fluorobutyl-(4-oxocyclohexyl)carbamic acid
CID 89514795
N-methyl-N-(3-oxocyclohexyl)acetamide
CID 20257722
Methyl-(4-oxocyclohexyl)carbamic acid
CID 22236346
Methyl methyl(3-oxocyclohexyl)carbamate
CID 45119437
Tert-butyl-[(4-oxocyclohexyl)methyl]carbamic acid
CID 66545373
Tert-butyl-(4-oxocyclohexyl)carbamic acid
CID 66642917
Tert-butyl-(3-oxocyclohexyl)carbamic acid
CID 67110726
(4-Oxocyclohexyl)-propylcarbamic acid
CID 68003700
Butyl-(4-oxocyclohexyl)carbamic acid
CID 69284638
Tert-butyl methyl(3-oxocyclohexyl) carbamate
CID 84042951
Tert-butyl(6-oxoheptyl)carbamic acid
CID 86646473
Tert-butyl-(2-oxocyclohexyl)carbamic acid
CID 89500317

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid (CID 97170156) is tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCCC(=O)C1.
What is the InChIKey of tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid?
The InChIKey is IQLWWXRHIIEPSX-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)12(10(14)15)8-5-4-6-9(13)7-8/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m1/s1.
What are the key properties of tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid?
tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid has a molecular weight of 213.28 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid is sourced from PubChem (CID 97170156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).