tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate

C15H23N3O2 — CID 71629688

IUPACtert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cccnc2)C1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-8-6-13(11-18)17-10-12-5-4-7-16-9-12/h4-5,7,9,13,17H,6,8,10-11H2,1-3H3
InChIKeyNSMVQAWMISRUAC-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate

tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate (PubChem CID 71629688) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
PubChem CID71629688
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cccnc2)C1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-8-6-13(11-18)17-10-12-5-4-7-16-9-12/h4-5,7,9,13,17H,6,8,10-11H2,1-3H3
InChIKeyNSMVQAWMISRUAC-UHFFFAOYSA-N
XLogP2.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606
tert-butyl (3R)-3-(pyrazin-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629492
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl 3-[(5-methyl-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 103768701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate (CID 71629688) is tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2cccnc2)C1.
What is the InChIKey of tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate?
The InChIKey is NSMVQAWMISRUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-8-6-13(11-18)17-10-12-5-4-7-16-9-12/h4-5,7,9,13,17H,6,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).