tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate

C16H25N3O2 — CID 71647440

IUPACtert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccncc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-7-14(12-19)18(4)11-13-5-8-17-9-6-13/h5-6,8-9,14H,7,10-12H2,1-4H3/t14-/m0/s1
InChIKeyDVPFHLXWSKHUJV-AWEZNQCLSA-N
MW291.39 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate (PubChem CID 71647440) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
PubChem CID71647440
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccncc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-7-14(12-19)18(4)11-13-5-8-17-9-6-13/h5-6,8-9,14H,7,10-12H2,1-4H3/t14-/m0/s1
InChIKeyDVPFHLXWSKHUJV-AWEZNQCLSA-N
XLogP2.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647363
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647476
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate (CID 71647440) is tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate is CN(Cc1ccncc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is DVPFHLXWSKHUJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-7-14(12-19)18(4)11-13-5-8-17-9-6-13/h5-6,8-9,14H,7,10-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71647440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).