tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate

C16H30N2O3 — CID 167013141

IUPACtert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCC2CCOCC2)C1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(19)18-9-5-14(12-18)17-8-4-13-6-10-20-11-7-13/h13-14,17H,4-12H2,1-3H3
InChIKeyLCEMYXHDQAQICZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 167013141) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID167013141
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCC2CCOCC2)C1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(19)18-9-5-14(12-18)17-8-4-13-6-10-20-11-7-13/h13-14,17H,4-12H2,1-3H3
InChIKeyLCEMYXHDQAQICZ-UHFFFAOYSA-N
XLogP2.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(oxan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103699268
tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 103748312
tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
CID 84592299
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 68999639
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 103745414
tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate
CID 97212425
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate
CID 130163280
tert-butyl 3-(5-hydroxypentylamino)pyrrolidine-1-carboxylate
CID 107302933
tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107249047
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate (CID 167013141) is tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCCC2CCOCC2)C1.
What is the InChIKey of tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is LCEMYXHDQAQICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-16(2,3)21-15(19)18-9-5-14(12-18)17-8-4-13-6-10-20-11-7-13/h13-14,17H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167013141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).