tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate

C15H22N2O2S — CID 86326222

IUPACtert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CSc1ccccn1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)17-10-6-7-12(17)11-20-13-8-4-5-9-16-13/h4-5,8-9,12H,6-7,10-11H2,1-3H3/t12-/m1/s1
InChIKeyOJNXKUHQYKXBTM-GFCCVEGCSA-N
MW294.42 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 86326222) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID86326222
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nametert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CSc1ccccn1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)17-10-6-7-12(17)11-20-13-8-4-5-9-16-13/h4-5,8-9,12H,6-7,10-11H2,1-3H3/t12-/m1/s1
InChIKeyOJNXKUHQYKXBTM-GFCCVEGCSA-N
XLogP3.57
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 66570325
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570321
tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 97031777
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302286
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239
tert-butyl (2R)-2-[(3-methylpyrazin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031783
tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158451373
tert-butyl (2R)-2-[(3-chloroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031687

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 86326222) is tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CSc1ccccn1.
What is the InChIKey of tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is OJNXKUHQYKXBTM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)17-10-6-7-12(17)11-20-13-8-4-5-9-16-13/h4-5,8-9,12H,6-7,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86326222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).