tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate

C16H25N3O2 — CID 97172788

IUPACtert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNCc1ccncc1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-4-5-14(19)12-18-11-13-6-8-17-9-7-13/h6-9,14,18H,4-5,10-12H2,1-3H3/t14-/m1/s1
InChIKeyKTGFCJWEMHLCAR-CQSZACIVSA-N
MW291.39 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 97172788) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID97172788
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNCc1ccncc1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-4-5-14(19)12-18-11-13-6-8-17-9-7-13/h6-9,14,18H,4-5,10-12H2,1-3H3/t14-/m1/s1
InChIKeyKTGFCJWEMHLCAR-CQSZACIVSA-N
XLogP2.57
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172784
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248932
tert-butyl (2R)-2-[(pyrazin-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172794
tert-butyl 2-[[(4-methyl-3-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634517
tert-butyl 2-[[(3-methyl-4-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634508
tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168287
tert-butyl 2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106637826
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl 2-[(1,2-oxazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638873
tert-butyl (2R)-2-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173115
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate (CID 97172788) is tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CNCc1ccncc1.
What is the InChIKey of tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is KTGFCJWEMHLCAR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-4-5-14(19)12-18-11-13-6-8-17-9-7-13/h6-9,14,18H,4-5,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97172788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).