tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate

C16H31N3O2 — CID 103748312

IUPACtert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCN1CCC(NCCC2CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-6-13(11-19)5-8-17-14-7-9-18(4)12-14/h13-14,17H,5-12H2,1-4H3
InChIKeyOYNHZMXSIRWWIQ-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.93
Rot. Bonds4

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

tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 103748312) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID103748312
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCN1CCC(NCCC2CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-6-13(11-19)5-8-17-14-7-9-18(4)12-14/h13-14,17H,5-12H2,1-4H3
InChIKeyOYNHZMXSIRWWIQ-UHFFFAOYSA-N
XLogP1.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107249047
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CID 103699268
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-(piperidin-3-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249072
tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249100
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 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107249108
tert-butyl 3-[2-(1-azabicyclo[3.2.1]octan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249052
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate (CID 103748312) is tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate is CN1CCC(NCCC2CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is OYNHZMXSIRWWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-6-13(11-19)5-8-17-14-7-9-18(4)12-14/h13-14,17H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 1.93, 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-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103748312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).