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

C16H30N2O3 — CID 103783530

IUPACtert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)C1CCOCC1
InChIInChI=1S/C16H30N2O3/c1-12(13-6-9-20-10-7-13)17-14-5-8-18(11-14)15(19)21-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyAIPAGMUAUDQHOI-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.40
Rot. Bonds3

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

tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 103783530) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID103783530
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)C1CCOCC1
InChIInChI=1S/C16H30N2O3/c1-12(13-6-9-20-10-7-13)17-14-5-8-18(11-14)15(19)21-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyAIPAGMUAUDQHOI-UHFFFAOYSA-N
XLogP2.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 (4R)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821438
tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821439
tert-butyl 4-[1-(oxolan-3-yl)ethylamino]piperidine-1-carboxylate
CID 115677343
tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate
CID 97212425
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl 3-[(1-methoxy-1-oxopropan-2-yl)amino]pyrrolidine-1-carboxylate
CID 79040519
tert-butyl 3-(1-aminopropan-2-ylamino)pyrrolidine-1-carboxylate
CID 107239410
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate (CID 103783530) is tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate is CC(NC1CCN(C(=O)OC(C)(C)C)C1)C1CCOCC1.
What is the InChIKey of tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is AIPAGMUAUDQHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12(13-6-9-20-10-7-13)17-14-5-8-18(11-14)15(19)21-16(2,3)4/h12-14,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103783530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).