tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

C18H30N2O3 — CID 107255572

IUPACtert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCOC2C1NCC1CC=CCC1
InChIInChI=1S/C18H30N2O3/c1-18(2,3)23-17(21)20-14-13-9-10-22-16(13)15(14)19-11-12-7-5-4-6-8-12/h4-5,12-16,19H,6-11H2,1-3H3,(H,20,21)
InChIKeyURVLGVWAIUJSQZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (PubChem CID 107255572) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
PubChem CID107255572
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCOC2C1NCC1CC=CCC1
InChIInChI=1S/C18H30N2O3/c1-18(2,3)23-17(21)20-14-13-9-10-22-16(13)15(14)19-11-12-7-5-4-6-8-12/h4-5,12-16,19H,6-11H2,1-3H3,(H,20,21)
InChIKeyURVLGVWAIUJSQZ-UHFFFAOYSA-N
XLogP2.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (CID 107255572) is tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is CC(C)(C)OC(=O)NC1C2CCOC2C1NCC1CC=CCC1.
What is the InChIKey of tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The InChIKey is URVLGVWAIUJSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-18(2,3)23-17(21)20-14-13-9-10-22-16(13)15(14)19-11-12-7-5-4-6-8-12/h4-5,12-16,19H,6-11H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is sourced from PubChem (CID 107255572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).