tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate

C18H32N2O2 — CID 106636503

IUPACtert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCC1=CCCCC1
InChIInChI=1S/C18H32N2O2/c1-18(2,3)22-17(21)20-13-7-10-16(20)14-19-12-11-15-8-5-4-6-9-15/h8,16,19H,4-7,9-14H2,1-3H3
InChIKeyLUAYKGNRPCLNEI-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 106636503) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID106636503
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Nametert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCC1=CCCCC1
InChIInChI=1S/C18H32N2O2/c1-18(2,3)22-17(21)20-13-7-10-16(20)14-19-12-11-15-8-5-4-6-9-15/h8,16,19H,4-7,9-14H2,1-3H3
InChIKeyLUAYKGNRPCLNEI-UHFFFAOYSA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
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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Related Compounds

tert-butyl 2-[2-[2-(cyclopenten-1-yl)ethylamino]propyl]pyrrolidine-1-carboxylate
CID 106169185
tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106396136
tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106425616
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106639183
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106639489
tert-butyl 2-[(3-ethenoxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate (CID 106636503) is tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCCC1=CCCCC1.
What is the InChIKey of tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LUAYKGNRPCLNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-18(2,3)22-17(21)20-13-7-10-16(20)14-19-12-11-15-8-5-4-6-9-15/h8,16,19H,4-7,9-14H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 308.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106636503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).