methyl 2-dodecylpyrrolidine-1-carboxylate

C18H35NO2 — CID 175232905

IUPACmethyl 2-dodecylpyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCC1CCCN1C(=O)OC
InChIInChI=1S/C18H35NO2/c1-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-19(17)18(20)21-2/h17H,3-16H2,1-2H3
InChIKeyYUZQXKXRCKYYQP-UHFFFAOYSA-N
MW297.48 g/mol
LogP5.53
Rot. Bonds11

About methyl 2-dodecylpyrrolidine-1-carboxylate

methyl 2-dodecylpyrrolidine-1-carboxylate (PubChem CID 175232905) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is methyl 2-dodecylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-dodecylpyrrolidine-1-carboxylate
PubChem CID175232905
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Namemethyl 2-dodecylpyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCC1CCCN1C(=O)OC
InChIInChI=1S/C18H35NO2/c1-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-19(17)18(20)21-2/h17H,3-16H2,1-2H3
InChIKeyYUZQXKXRCKYYQP-UHFFFAOYSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-nonylpiperidine-1-carboxylic acid
CID 69469776
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid
CID 58958696
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675
butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate
CID 142779221
methyl (2R,6S)-2-(2-methoxy-2-oxoethyl)-6-pentylpiperidine-1-carboxylate
CID 101061873
methyl 2-(2-hydrazinylethyl)piperidine-1-carboxylate
CID 84670171
1-[2-(3-aminopropyl)pyrrolidin-1-yl]pentan-1-one
CID 63767295
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
methyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 11062814

Frequently Asked Questions

What is the IUPAC name of methyl 2-dodecylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-dodecylpyrrolidine-1-carboxylate (CID 175232905) is methyl 2-dodecylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-dodecylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-dodecylpyrrolidine-1-carboxylate is CCCCCCCCCCCCC1CCCN1C(=O)OC.
What is the InChIKey of methyl 2-dodecylpyrrolidine-1-carboxylate?
The InChIKey is YUZQXKXRCKYYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-19(17)18(20)21-2/h17H,3-16H2,1-2H3.
What are the key properties of methyl 2-dodecylpyrrolidine-1-carboxylate?
methyl 2-dodecylpyrrolidine-1-carboxylate has a molecular weight of 297.48 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-dodecylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175232905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).