methyl 2-hexylpyrrolidine-2-carboxylate

C12H23NO2 — CID 123305776

IUPACmethyl 2-hexylpyrrolidine-2-carboxylate
SMILESCCCCCCC1(C(=O)OC)CCCN1
InChIInChI=1S/C12H23NO2/c1-3-4-5-6-8-12(11(14)15-2)9-7-10-13-12/h13H,3-10H2,1-2H3
InChIKeyUNQUJQKHHOSHJG-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.25
Rot. Bonds6

About methyl 2-hexylpyrrolidine-2-carboxylate

methyl 2-hexylpyrrolidine-2-carboxylate (PubChem CID 123305776) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2-hexylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexylpyrrolidine-2-carboxylate
PubChem CID123305776
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2-hexylpyrrolidine-2-carboxylate
SMILESCCCCCCC1(C(=O)OC)CCCN1
InChIInChI=1S/C12H23NO2/c1-3-4-5-6-8-12(11(14)15-2)9-7-10-13-12/h13H,3-10H2,1-2H3
InChIKeyUNQUJQKHHOSHJG-UHFFFAOYSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858
methyl 2-(3-oxopropyl)pyrrolidine-2-carboxylate
CID 88978022
1-(2-propylpyrrolidin-2-yl)octan-1-one
CID 106976688
N-octyl-2-propylpyrrolidine-2-carboxamide
CID 106975640
2-(2-methoxyethoxy)ethyl 2-propylpyrrolidine-2-carboxylate
CID 106978134
2-ethylhexyl 2-propylpyrrolidine-2-carboxylate
CID 106978103
N-(2,2-dimethoxyethyl)-2-propylpyrrolidine-2-carboxamide
CID 106974916
2-butyl-2-hexylpyrrolidine
CID 174534205
methyl (2S)-2-tetradecylthiirane-2-carboxylate
CID 129387696
methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate
CID 117272108
methyl 2-(pyrrolidin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 115103287
2-(2-propoxyethyl)pyrrolidine-2-carboxylic acid
CID 106454936

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-hexylpyrrolidine-2-carboxylate (CID 123305776) is methyl 2-hexylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-hexylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-hexylpyrrolidine-2-carboxylate is CCCCCCC1(C(=O)OC)CCCN1.
What is the InChIKey of methyl 2-hexylpyrrolidine-2-carboxylate?
The InChIKey is UNQUJQKHHOSHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-4-5-6-8-12(11(14)15-2)9-7-10-13-12/h13H,3-10H2,1-2H3.
What are the key properties of methyl 2-hexylpyrrolidine-2-carboxylate?
methyl 2-hexylpyrrolidine-2-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123305776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).