methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate

C11H17NO2 — CID 11217799

IUPACmethyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate
SMILESCOC(=O)C1=CCCCN2CCCC12
InChIInChI=1S/C11H17NO2/c1-14-11(13)9-5-2-3-7-12-8-4-6-10(9)12/h5,10H,2-4,6-8H2,1H3
InChIKeyWWCXLIPJAGTRBH-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.34
Rot. Bonds1

About methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate

methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate (PubChem CID 11217799) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate
PubChem CID11217799
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate
SMILESCOC(=O)C1=CCCCN2CCCC12
InChIInChI=1S/C11H17NO2/c1-14-11(13)9-5-2-3-7-12-8-4-6-10(9)12/h5,10H,2-4,6-8H2,1H3
InChIKeyWWCXLIPJAGTRBH-UHFFFAOYSA-N
XLogP1.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate with MolForge

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Related Compounds

(-)-Anhydroecgonine methyl ester
CID 119478
Methyl 8-methyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
CID 592280
Pandamarilactonine-H
CID 46919588
methyl 2-[(2R)-1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate
CID 46919622
methyl 2-[(2R)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate
CID 46919621
Ecgonidine ethyl ester
CID 25222744
Ecgonidine methyl ester mesylate
CID 14355582
Ethyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 251887
methyl (1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate;hydrobromide
CID 168475405
methyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10487649
Methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 21138077
methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate
CID 46919587

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate?
The IUPAC name of methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate (CID 11217799) is methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate.
What is the SMILES notation for methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate?
The canonical SMILES for methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate is COC(=O)C1=CCCCN2CCCC12.
What is the InChIKey of methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate?
The InChIKey is WWCXLIPJAGTRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-14-11(13)9-5-2-3-7-12-8-4-6-10(9)12/h5,10H,2-4,6-8H2,1H3.
What are the key properties of methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate?
methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate is sourced from PubChem (CID 11217799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).