tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate

C17H32N2O2 — CID 103838363

IUPACtert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(CNCC1CC=CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O2/c1-13(2)15(19-16(20)21-17(3,4)5)12-18-11-14-9-7-6-8-10-14/h6-7,13-15,18H,8-12H2,1-5H3,(H,19,20)
InChIKeyDTCGMXMKSPQOIH-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate (PubChem CID 103838363) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate
PubChem CID103838363
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Nametert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(CNCC1CC=CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O2/c1-13(2)15(19-16(20)21-17(3,4)5)12-18-11-14-9-7-6-8-10-14/h6-7,13-15,18H,8-12H2,1-5H3,(H,19,20)
InChIKeyDTCGMXMKSPQOIH-UHFFFAOYSA-N
XLogP3.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate (CID 103838363) is tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate is CC(C)C(CNCC1CC=CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate?
The InChIKey is DTCGMXMKSPQOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-13(2)15(19-16(20)21-17(3,4)5)12-18-11-14-9-7-6-8-10-14/h6-7,13-15,18H,8-12H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate has a molecular weight of 296.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(cyclohex-3-en-1-ylmethylamino)-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 103838363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).