tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate

C12H23NO3 — CID 59007582

IUPACtert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1CO
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyXUFBETUUQRMWRY-VHSXEESVSA-N
MW229.32 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate

tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate (PubChem CID 59007582) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate
PubChem CID59007582
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1CO
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyXUFBETUUQRMWRY-VHSXEESVSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate (CID 59007582) is tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1CO.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate?
The InChIKey is XUFBETUUQRMWRY-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]carbamate is sourced from PubChem (CID 59007582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).