tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate

C16H28N2O3 — CID 106654852

IUPACtert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(N)C1=CCCCC1
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(19)18-9-10-20-11-13(18)14(17)12-7-5-4-6-8-12/h7,13-14H,4-6,8-11,17H2,1-3H3
InChIKeyCPLJZYQSDYZJRG-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate

tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate (PubChem CID 106654852) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate
PubChem CID106654852
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(N)C1=CCCCC1
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(19)18-9-10-20-11-13(18)14(17)12-7-5-4-6-8-12/h7,13-14H,4-6,8-11,17H2,1-3H3
InChIKeyCPLJZYQSDYZJRG-UHFFFAOYSA-N
XLogP2.45
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973109
Tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171974260
tert-butyl (3R)-3-[(E)-8-acetamidooct-3-en-4-yl]morpholine-4-carboxylate
CID 170018143
tert-butyl (3R)-3-(6-aminohex-1-en-2-yl)morpholine-4-carboxylate
CID 170020319
tert-butyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-[(6E,8E)-trideca-6,8-dienyl]piperidine-1-carboxylate
CID 11225357
Tert-butyl 3-(1-aminopent-4-enyl)morpholine-4-carboxylate
CID 103554366
Tert-butyl 3-(1-amino-3-methylidenepentyl)morpholine-4-carboxylate
CID 103554370
Tert-butyl 3-(1-amino-2-methylprop-2-enyl)morpholine-4-carboxylate
CID 103554398
Tert-butyl 3-(1-amino-3-methylbut-2-enyl)morpholine-4-carboxylate
CID 103554455
Tert-butyl 3-(1-amino-4-methylpent-4-enyl)morpholine-4-carboxylate
CID 103554464
Tert-butyl 3-(1-aminohex-5-enyl)morpholine-4-carboxylate
CID 103554476
tert-butyl 3-[amino(3,4-dihydro-2H-pyran-5-yl)methyl]morpholine-4-carboxylate
CID 103554497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate (CID 106654852) is tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1C(N)C1=CCCCC1.
What is the InChIKey of tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate?
The InChIKey is CPLJZYQSDYZJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,3)21-15(19)18-9-10-20-11-13(18)14(17)12-7-5-4-6-8-12/h7,13-14H,4-6,8-11,17H2,1-3H3.
What are the key properties of tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate?
tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino(cyclohexen-1-yl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 106654852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).