tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate

C16H30N2O2 — CID 103838314

IUPACtert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate
SMILESCC(CCNCC1CC=CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-13(18-15(19)20-16(2,3)4)10-11-17-12-14-8-6-5-7-9-14/h5-6,13-14,17H,7-12H2,1-4H3,(H,18,19)
InChIKeyLQKRVUFNSCYWTE-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.24
Rot. Bonds6

About tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate

tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate (PubChem CID 103838314) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate
PubChem CID103838314
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate
SMILESCC(CCNCC1CC=CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-13(18-15(19)20-16(2,3)4)10-11-17-12-14-8-6-5-7-9-14/h5-6,13-14,17H,7-12H2,1-4H3,(H,18,19)
InChIKeyLQKRVUFNSCYWTE-UHFFFAOYSA-N
XLogP3.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate (CID 103838314) is tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate is CC(CCNCC1CC=CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate?
The InChIKey is LQKRVUFNSCYWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-13(18-15(19)20-16(2,3)4)10-11-17-12-14-8-6-5-7-9-14/h5-6,13-14,17H,7-12H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate?
tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate has a molecular weight of 282.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(cyclohex-3-en-1-ylmethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 103838314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).