tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane

C17H28N2O3S — CID 157158385

IUPACtert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
SMILESCc1cc(OC[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C)n1.S
InChIInChI=1S/C17H26N2O3.H2S/c1-12-8-15(9-13(2)18-12)21-11-14-6-7-19(10-14)16(20)22-17(3,4)5;/h8-9,14H,6-7,10-11H2,1-5H3;1H2/t14-;/m0./s1
InChIKeyAMBSEAKOJARNGC-UQKRIMTDSA-N
MW340.49 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane

tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 157158385) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
PubChem CID157158385
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Nametert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
SMILESCc1cc(OC[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C)n1.S
InChIInChI=1S/C17H26N2O3.H2S/c1-12-8-15(9-13(2)18-12)21-11-14-6-7-19(10-14)16(20)22-17(3,4)5;/h8-9,14H,6-7,10-11H2,1-5H3;1H2/t14-;/m0./s1
InChIKeyAMBSEAKOJARNGC-UQKRIMTDSA-N
XLogP3.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl (3S)-3-[[(S)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97176270
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
CID 158628843

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane (CID 157158385) is tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane is Cc1cc(OC[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C)n1.S.
What is the InChIKey of tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane?
The InChIKey is AMBSEAKOJARNGC-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H26N2O3.H2S/c1-12-8-15(9-13(2)18-12)21-11-14-6-7-19(10-14)16(20)22-17(3,4)5;/h8-9,14H,6-7,10-11H2,1-5H3;1H2/t14-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane?
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 340.49 g/mol, XLogP of 3.45, 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-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 157158385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).