tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate

C18H34N2O3 — CID 107249108

IUPACtert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC2CCOC(C)(C)C2)C1
InChIInChI=1S/C18H34N2O3/c1-17(2,3)23-16(21)20-10-7-14(13-20)6-9-19-15-8-11-22-18(4,5)12-15/h14-15,19H,6-13H2,1-5H3
InChIKeyITWKIWUDZZNKBW-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 107249108) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID107249108
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC2CCOC(C)(C)C2)C1
InChIInChI=1S/C18H34N2O3/c1-17(2,3)23-16(21)20-10-7-14(13-20)6-9-19-15-8-11-22-18(4,5)12-15/h14-15,19H,6-13H2,1-5H3
InChIKeyITWKIWUDZZNKBW-UHFFFAOYSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.18
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 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107249047
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249100
tert-butyl 3-[2-(piperidin-3-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249072
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl 3-[2-[(2-methylcyclopentyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 103748309
tert-butyl N-[3-[(2,2-dimethyloxan-4-yl)amino]propyl]carbamate
CID 83032600
tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 68999639
tert-butyl N-[4-[(2,2-dimethyloxan-4-yl)amino]butan-2-yl]carbamate
CID 107247031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate (CID 107249108) is tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNC2CCOC(C)(C)C2)C1.
What is the InChIKey of tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is ITWKIWUDZZNKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-17(2,3)23-16(21)20-10-7-14(13-20)6-9-19-15-8-11-22-18(4,5)12-15/h14-15,19H,6-13H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.18, 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-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107249108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).