methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate

C13H19NO3 — CID 11736534

IUPACmethyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate
SMILESCOCc1[nH]c2c(c1C(=O)OC)CCCCC2
InChIInChI=1S/C13H19NO3/c1-16-8-11-12(13(15)17-2)9-6-4-3-5-7-10(9)14-11/h14H,3-8H2,1-2H3
InChIKeyHWODNVCDBNGAMW-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate

methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate (PubChem CID 11736534) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate
PubChem CID11736534
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate
SMILESCOCc1[nH]c2c(c1C(=O)OC)CCCCC2
InChIInChI=1S/C13H19NO3/c1-16-8-11-12(13(15)17-2)9-6-4-3-5-7-10(9)14-11/h14H,3-8H2,1-2H3
InChIKeyHWODNVCDBNGAMW-UHFFFAOYSA-N
XLogP2.22
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate?
The IUPAC name of methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate (CID 11736534) is methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate is COCc1[nH]c2c(c1C(=O)OC)CCCCC2.
What is the InChIKey of methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate?
The InChIKey is HWODNVCDBNGAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-16-8-11-12(13(15)17-2)9-6-4-3-5-7-10(9)14-11/h14H,3-8H2,1-2H3.
What are the key properties of methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate?
methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxymethyl)-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylate is sourced from PubChem (CID 11736534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).