tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate

C17H32N2O3 — CID 106397411

IUPACtert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate
SMILESC=CCCOCCNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O3/c1-5-6-11-21-12-10-18-14-8-7-9-15(13-14)19-16(20)22-17(2,3)4/h5,14-15,18H,1,6-13H2,2-4H3,(H,19,20)
InChIKeyYKHDATMYXOHJGS-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.00
Rot. Bonds8

About tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate

tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate (PubChem CID 106397411) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate
PubChem CID106397411
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate
SMILESC=CCCOCCNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O3/c1-5-6-11-21-12-10-18-14-8-7-9-15(13-14)19-16(20)22-17(2,3)4/h5,14-15,18H,1,6-13H2,2-4H3,(H,19,20)
InChIKeyYKHDATMYXOHJGS-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-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate (CID 106397411) is tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate is C=CCCOCCNC1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate?
The InChIKey is YKHDATMYXOHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-5-6-11-21-12-10-18-14-8-7-9-15(13-14)19-16(20)22-17(2,3)4/h5,14-15,18H,1,6-13H2,2-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate?
tert-butyl N-[3-(2-but-3-enoxyethylamino)cyclohexyl]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-[3-(2-but-3-enoxyethylamino)cyclohexyl]carbamate is sourced from PubChem (CID 106397411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).