tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate

C26H42N6O4 — CID 157127784

IUPACtert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccc(C#N)cn1
InChIInChI=1S/C16H22N4O2.C10H20N2O2/c1-16(2,3)22-15(21)20-8-4-5-13(20)11-19-14-7-6-12(9-17)10-18-14;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h6-7,10,13H,4-5,8,11H2,1-3H3,(H,18,19);8H,4-7,11H2,1-3H3/t13-;8-/m00/s1
InChIKeyAISBLUZWSUJCKN-GIZSYDTJSA-N
MW502.66 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 157127784) has the molecular formula C26H42N6O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID157127784
Molecular FormulaC26H42N6O4
Molecular Weight502.66 g/mol
Exact Mass502.33
IUPAC Nametert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccc(C#N)cn1
InChIInChI=1S/C16H22N4O2.C10H20N2O2/c1-16(2,3)22-15(21)20-8-4-5-13(20)11-19-14-7-6-12(9-17)10-18-14;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h6-7,10,13H,4-5,8,11H2,1-3H3,(H,18,19);8H,4-7,11H2,1-3H3/t13-;8-/m00/s1
InChIKeyAISBLUZWSUJCKN-GIZSYDTJSA-N
XLogP4.11
TPSA133.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]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 (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl (2R)-2-[[(6-methylpyridazin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176543
tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 67091046
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172699
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate (CID 157127784) is tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ccc(C#N)cn1.
What is the InChIKey of tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AISBLUZWSUJCKN-GIZSYDTJSA-N. The full InChI is InChI=1S/C16H22N4O2.C10H20N2O2/c1-16(2,3)22-15(21)20-8-4-5-13(20)11-19-14-7-6-12(9-17)10-18-14;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h6-7,10,13H,4-5,8,11H2,1-3H3,(H,18,19);8H,4-7,11H2,1-3H3/t13-;8-/m00/s1.
What are the key properties of tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157127784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).