tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate

C17H32N2O3 — CID 103390229

IUPACtert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NC1CC=CCC1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)22-16(20)18-12-8-11-15(13-21-4)19-14-9-6-5-7-10-14/h5-6,14-15,19H,7-13H2,1-4H3,(H,18,20)
InChIKeyYDDKNSDXVURXFJ-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.00
Rot. Bonds8

About tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate

tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate (PubChem CID 103390229) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate
PubChem CID103390229
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NC1CC=CCC1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)22-16(20)18-12-8-11-15(13-21-4)19-14-9-6-5-7-10-14/h5-6,14-15,19H,7-13H2,1-4H3,(H,18,20)
InChIKeyYDDKNSDXVURXFJ-UHFFFAOYSA-N
XLogP3.00
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ylamino)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate (CID 103390229) is tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate is COCC(CCCNC(=O)OC(C)(C)C)NC1CC=CCC1.
What is the InChIKey of tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate?
The InChIKey is YDDKNSDXVURXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-17(2,3)22-16(20)18-12-8-11-15(13-21-4)19-14-9-6-5-7-10-14/h5-6,14-15,19H,7-13H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate?
tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate has a molecular weight of 312.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(cyclohex-3-en-1-ylamino)-5-methoxypentyl]carbamate is sourced from PubChem (CID 103390229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).