tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate

C16H24N2O2S — CID 71302352

IUPACtert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CSCc1cccnc1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)20-15(19)18-9-5-7-14(18)12-21-11-13-6-4-8-17-10-13/h4,6,8,10,14H,5,7,9,11-12H2,1-3H3
InChIKeyRRCCPCAEOHFRFG-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 71302352) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID71302352
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nametert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CSCc1cccnc1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)20-15(19)18-9-5-7-14(18)12-21-11-13-6-4-8-17-10-13/h4,6,8,10,14H,5,7,9,11-12H2,1-3H3
InChIKeyRRCCPCAEOHFRFG-UHFFFAOYSA-N
XLogP3.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)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 2-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 71631648
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 97031777
tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate
CID 139893835
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 66570325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 71302352) is tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CSCc1cccnc1.
What is the InChIKey of tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is RRCCPCAEOHFRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2,3)20-15(19)18-9-5-7-14(18)12-21-11-13-6-4-8-17-10-13/h4,6,8,10,14H,5,7,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71302352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).