tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate

C13H23NO3 — CID 144897289

IUPACtert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate
SMILESC[C@@H]1CCC(/C=N/C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C13H23NO3/c1-9-5-6-10(7-11(9)15)8-14-12(16)17-13(2,3)4/h8-11,15H,5-7H2,1-4H3/b14-8+/t9-,10?,11?/m1/s1
InChIKeyXAHOHXDFCXKGGF-KHKOLMMPSA-N
MW241.33 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate

tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate (PubChem CID 144897289) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate
PubChem CID144897289
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate
SMILESC[C@@H]1CCC(/C=N/C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C13H23NO3/c1-9-5-6-10(7-11(9)15)8-14-12(16)17-13(2,3)4/h8-11,15H,5-7H2,1-4H3/b14-8+/t9-,10?,11?/m1/s1
InChIKeyXAHOHXDFCXKGGF-KHKOLMMPSA-N
XLogP2.79
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate (CID 144897289) is tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate is C[C@@H]1CCC(/C=N/C(=O)OC(C)(C)C)CC1O.
What is the InChIKey of tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate?
The InChIKey is XAHOHXDFCXKGGF-KHKOLMMPSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-5-6-10(7-11(9)15)8-14-12(16)17-13(2,3)4/h8-11,15H,5-7H2,1-4H3/b14-8+/t9-,10?,11?/m1/s1.
What are the key properties of tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate?
tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[(4R)-3-hydroxy-4-methylcyclohexyl]methylidene]carbamate is sourced from PubChem (CID 144897289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).