methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate

C31H47NO4 — CID 70929861

IUPACmethyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate
SMILESCOCC1CCCN1C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)OC)(C4)C(C6)C5)(C2)CC3C1
InChIInChI=1S/C31H47NO4/c1-35-18-26-6-4-8-32(26)27(33)22-9-21-10-23-15-29(14-21,16-24(23)12-22)30-13-20-5-3-7-31(19-30,28(34)36-2)25(11-20)17-30/h20-26H,3-19H2,1-2H3
InChIKeyHXTREFWGPPISGF-UHFFFAOYSA-N
MW497.72 g/mol
LogP5.61
Rot. Bonds5

About methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate

methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate (PubChem CID 70929861) has the molecular formula C31H47NO4 and a molecular weight of 497.72 g/mol. Its IUPAC name is methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate
PubChem CID70929861
Molecular FormulaC31H47NO4
Molecular Weight497.72 g/mol
Exact Mass497.35
IUPAC Namemethyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate
SMILESCOCC1CCCN1C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)OC)(C4)C(C6)C5)(C2)CC3C1
InChIInChI=1S/C31H47NO4/c1-35-18-26-6-4-8-32(26)27(33)22-9-21-10-23-15-29(14-21,16-24(23)12-22)30-13-20-5-3-7-31(19-30,28(34)36-2)25(11-20)17-30/h20-26H,3-19H2,1-2H3
InChIKeyHXTREFWGPPISGF-UHFFFAOYSA-N
XLogP5.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate with MolForge

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Related Compounds

1-(5-carboxy-1-tricyclo[5.3.1.03,9]undecanyl)tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
CID 70929883
1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
CID 70929829
1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
CID 70929841
cyclohexyl-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110869949
1-[5-(2H-tetrazol-5-yl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
CID 70929843
[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 124686128
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
[2-(methoxymethyl)piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 121201544
[(2R)-2-(methoxymethyl)piperidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 129359593
2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 155944065
2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 141360430
ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
CID 178050094

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate?
The IUPAC name of methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate (CID 70929861) is methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate.
What is the SMILES notation for methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate?
The canonical SMILES for methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate is COCC1CCCN1C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)OC)(C4)C(C6)C5)(C2)CC3C1.
What is the InChIKey of methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate?
The InChIKey is HXTREFWGPPISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO4/c1-35-18-26-6-4-8-32(26)27(33)22-9-21-10-23-15-29(14-21,16-24(23)12-22)30-13-20-5-3-7-31(19-30,28(34)36-2)25(11-20)17-30/h20-26H,3-19H2,1-2H3.
What are the key properties of methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate?
methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate has a molecular weight of 497.72 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate is sourced from PubChem (CID 70929861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).