tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane

C16H26N2O3S — CID 161346804

IUPACtert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
SMILESCOc1ccc(C[C@H]2CCN(C(=O)OC(C)(C)C)C2)cn1.S
InChIInChI=1S/C16H24N2O3.H2S/c1-16(2,3)21-15(19)18-8-7-13(11-18)9-12-5-6-14(20-4)17-10-12;/h5-6,10,13H,7-9,11H2,1-4H3;1H2/t13-;/m1./s1
InChIKeyVNKGUFNGZSIPMG-BTQNPOSSSA-N
MW326.46 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane

tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 161346804) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
PubChem CID161346804
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Nametert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
SMILESCOc1ccc(C[C@H]2CCN(C(=O)OC(C)(C)C)C2)cn1.S
InChIInChI=1S/C16H24N2O3.H2S/c1-16(2,3)21-15(19)18-8-7-13(11-18)9-12-5-6-14(20-4)17-10-12;/h5-6,10,13H,7-9,11H2,1-4H3;1H2/t13-;/m1./s1
InChIKeyVNKGUFNGZSIPMG-BTQNPOSSSA-N
XLogP3.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
CID 66974052
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane (CID 161346804) is tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane is COc1ccc(C[C@H]2CCN(C(=O)OC(C)(C)C)C2)cn1.S.
What is the InChIKey of tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane?
The InChIKey is VNKGUFNGZSIPMG-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H24N2O3.H2S/c1-16(2,3)21-15(19)18-8-7-13(11-18)9-12-5-6-14(20-4)17-10-12;/h5-6,10,13H,7-9,11H2,1-4H3;1H2/t13-;/m1./s1.
What are the key properties of tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane?
tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 326.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 161346804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).