methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate

C17H24N2O2S — CID 71920611

IUPACmethyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CC3CN4CCCCC4C3C2)s1
InChIInChI=1S/C17H24N2O2S/c1-21-17(20)16-6-5-13(22-16)10-18-8-12-9-19-7-3-2-4-15(19)14(12)11-18/h5-6,12,14-15H,2-4,7-11H2,1H3
InChIKeyTXGHUHMIVOIEGD-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.45
Rot. Bonds3

About methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate

methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate (PubChem CID 71920611) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate
PubChem CID71920611
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Namemethyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CC3CN4CCCCC4C3C2)s1
InChIInChI=1S/C17H24N2O2S/c1-21-17(20)16-6-5-13(22-16)10-18-8-12-9-19-7-3-2-4-15(19)14(12)11-18/h5-6,12,14-15H,2-4,7-11H2,1H3
InChIKeyTXGHUHMIVOIEGD-UHFFFAOYSA-N
XLogP2.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
CID 164692786
formic acid;methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
CID 171316877
5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63378027
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carbohydrazide
CID 113336320
methyl 5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 97062673
(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide
CID 129353014
5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861570
5-[[(3R)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861568
methyl 5-[[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]methyl]thiophene-2-carboxylate
CID 97343816
methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate
CID 157018186
5-[(3aR,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]pentan-1-ol
CID 129426171
5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 114679118

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate (CID 71920611) is methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate is COC(=O)c1ccc(CN2CC3CN4CCCCC4C3C2)s1.
What is the InChIKey of methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate?
The InChIKey is TXGHUHMIVOIEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-21-17(20)16-6-5-13(22-16)10-18-8-12-9-19-7-3-2-4-15(19)14(12)11-18/h5-6,12,14-15H,2-4,7-11H2,1H3.
What are the key properties of methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate?
methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate has a molecular weight of 320.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-ylmethyl)thiophene-2-carboxylate is sourced from PubChem (CID 71920611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).