tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate

C12H22N2O2 — CID 107237200

IUPACtert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate
SMILESCC(C)(C)OC(=O)NNCC1CC=CCC1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-13-9-10-7-5-4-6-8-10/h4-5,10,13H,6-9H2,1-3H3,(H,14,15)
InChIKeyPTJONNYSUIWVIQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate

tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate (PubChem CID 107237200) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate
PubChem CID107237200
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate
SMILESCC(C)(C)OC(=O)NNCC1CC=CCC1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-13-9-10-7-5-4-6-8-10/h4-5,10,13H,6-9H2,1-3H3,(H,14,15)
InChIKeyPTJONNYSUIWVIQ-UHFFFAOYSA-N
XLogP2.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate?
The IUPAC name of tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate (CID 107237200) is tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate.
What is the SMILES notation for tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate?
The canonical SMILES for tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate is CC(C)(C)OC(=O)NNCC1CC=CCC1.
What is the InChIKey of tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate?
The InChIKey is PTJONNYSUIWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-13-9-10-7-5-4-6-8-10/h4-5,10,13H,6-9H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate?
tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate has a molecular weight of 226.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclohex-3-en-1-ylmethylamino)carbamate is sourced from PubChem (CID 107237200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).