methyl 1-hept-6-enylpyrrolidine-2-carboxylate

C13H23NO2 — CID 107010047

IUPACmethyl 1-hept-6-enylpyrrolidine-2-carboxylate
SMILESC=CCCCCCN1CCCC1C(=O)OC
InChIInChI=1S/C13H23NO2/c1-3-4-5-6-7-10-14-11-8-9-12(14)13(15)16-2/h3,12H,1,4-11H2,2H3
InChIKeyDARCFJFWSAKAKH-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds7

About methyl 1-hept-6-enylpyrrolidine-2-carboxylate

methyl 1-hept-6-enylpyrrolidine-2-carboxylate (PubChem CID 107010047) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 1-hept-6-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hept-6-enylpyrrolidine-2-carboxylate
PubChem CID107010047
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 1-hept-6-enylpyrrolidine-2-carboxylate
SMILESC=CCCCCCN1CCCC1C(=O)OC
InChIInChI=1S/C13H23NO2/c1-3-4-5-6-7-10-14-11-8-9-12(14)13(15)16-2/h3,12H,1,4-11H2,2H3
InChIKeyDARCFJFWSAKAKH-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3-aminopropyl)pyrrolidine-2-carboxylate
CID 15879442
methyl (2R)-1-(3-chloropropyl)pyrrolidine-2-carboxylate
CID 54569237
methyl 1-(5-aminopentyl)piperidine-2-carboxylate
CID 115533674
methyl (2R)-1-(2-chloroethyl)pyrrolidine-2-carboxylate
CID 121475348
methyl (2R)-1-[4-(methylamino)-4-oxobutyl]piperidine-2-carboxylate
CID 115537915
tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
CID 81002810
methyl (2R)-1-(3-methylsulfanylpropyl)piperidine-2-carboxylate
CID 103737090
1-hept-6-enyl-3-methylpiperidine-2-carboxylic acid
CID 107072525
methyl (2R)-1-(2-fluoroethyl)piperidine-2-carboxylate
CID 80602594
methyl (2S)-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 167424359
1-(1-hept-6-enylpyrrolidin-2-yl)-N-methylmethanamine
CID 107008070
methyl 1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 62026927

Frequently Asked Questions

What is the IUPAC name of methyl 1-hept-6-enylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-hept-6-enylpyrrolidine-2-carboxylate (CID 107010047) is methyl 1-hept-6-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-hept-6-enylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-hept-6-enylpyrrolidine-2-carboxylate is C=CCCCCCN1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-hept-6-enylpyrrolidine-2-carboxylate?
The InChIKey is DARCFJFWSAKAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-4-5-6-7-10-14-11-8-9-12(14)13(15)16-2/h3,12H,1,4-11H2,2H3.
What are the key properties of methyl 1-hept-6-enylpyrrolidine-2-carboxylate?
methyl 1-hept-6-enylpyrrolidine-2-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hept-6-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 107010047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).