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

C20H31N3O3 — CID 126808904

IUPACtert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCCC(=O)N(Cc1cccnc1)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O3/c1-5-7-18(24)23(13-16-8-6-10-21-12-16)15-17-9-11-22(14-17)19(25)26-20(2,3)4/h6,8,10,12,17H,5,7,9,11,13-15H2,1-4H3
InChIKeyAGKFSNHLWAMYAX-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.47
Rot. Bonds6

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

tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 126808904) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID126808904
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCCC(=O)N(Cc1cccnc1)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O3/c1-5-7-18(24)23(13-16-8-6-10-21-12-16)15-17-9-11-22(14-17)19(25)26-20(2,3)4/h6,8,10,12,17H,5,7,9,11,13-15H2,1-4H3
InChIKeyAGKFSNHLWAMYAX-UHFFFAOYSA-N
XLogP3.47
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)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 (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270769
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
3-methoxy-1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 128997268
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl (3S)-3-[[(2-aminoacetyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 96552056
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
N-[[(3R)-1-cyclohexylpiperidin-3-yl]methyl]-3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 42515288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate (CID 126808904) is tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate is CCCC(=O)N(Cc1cccnc1)CC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AGKFSNHLWAMYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-5-7-18(24)23(13-16-8-6-10-21-12-16)15-17-9-11-22(14-17)19(25)26-20(2,3)4/h6,8,10,12,17H,5,7,9,11,13-15H2,1-4H3.
What are the key properties of tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[butanoyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126808904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).