methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate

C12H21NO2S — CID 117269877

IUPACmethyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(C2CCSCC2)CN1
InChIInChI=1S/C12H21NO2S/c1-12(11(14)15-2)7-10(8-13-12)9-3-5-16-6-4-9/h9-10,13H,3-8H2,1-2H3
InChIKeyKOHHSOJQUXOWRB-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.67
Rot. Bonds2

About methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate

methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate (PubChem CID 117269877) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate
PubChem CID117269877
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Namemethyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(C2CCSCC2)CN1
InChIInChI=1S/C12H21NO2S/c1-12(11(14)15-2)7-10(8-13-12)9-3-5-16-6-4-9/h9-10,13H,3-8H2,1-2H3
InChIKeyKOHHSOJQUXOWRB-UHFFFAOYSA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate
CID 117269988
methyl 2-methyl-4-(1-propan-2-ylpiperidin-4-yl)pyrrolidine-2-carboxylate
CID 117269892
methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
CID 125448955
methyl 2-methyl-4-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxylate
CID 117269976
methyl 2-methyl-4-(1-propan-2-ylpiperidin-4-yl)piperidine-2-carboxylate
CID 117258285
methyl 3-methylthiomorpholine-3-carboxylate
CID 130922744
methyl 4-(2-methoxyethyl)-2-methylpiperidine-2-carboxylate
CID 117258237
methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
CID 86592479
methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074
methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate
CID 117270279
methyl 4-[(1-ethylpiperidin-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate
CID 117270087
methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate
CID 117270040

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate (CID 117269877) is methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate is COC(=O)C1(C)CC(C2CCSCC2)CN1.
What is the InChIKey of methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is KOHHSOJQUXOWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-12(11(14)15-2)7-10(8-13-12)9-3-5-16-6-4-9/h9-10,13H,3-8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate?
methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 243.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 117269877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).