3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid

C18H34N2O3 — CID 154961304

IUPAC3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C1CCN(C(=O)O)C1
InChIInChI=1S/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-13-19-17(21)16-12-14-20(15-16)18(22)23/h16H,2-15H2,1H3,(H,19,21)(H,22,23)
InChIKeyCECOUCQAPMOHLE-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.02
Rot. Bonds12

About 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid

3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid (PubChem CID 154961304) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
PubChem CID154961304
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C1CCN(C(=O)O)C1
InChIInChI=1S/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-13-19-17(21)16-12-14-20(15-16)18(22)23/h16H,2-15H2,1H3,(H,19,21)(H,22,23)
InChIKeyCECOUCQAPMOHLE-UHFFFAOYSA-N
XLogP4.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfonyl-N-heptylpiperidine-4-carboxamide
CID 174300935
1-(cyclobutanecarbonyl)-N-pentylpiperidine-4-carboxamide
CID 113005621
4-[[4-(pentylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122021638
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
1-(1-aminocyclopropanecarbonyl)-N-pentylpiperidine-4-carboxamide;hydrochloride
CID 119720581
1-[2-(1-hydroxycyclohexyl)acetyl]-N-pentylpiperidine-4-carboxamide
CID 111536677
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
methyl 3-(butylcarbamoyl)piperidine-1-carboxylate
CID 110754259
(E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 60948862
1-(2,2-diphenylacetyl)-N-pentylpiperidine-4-carboxamide
CID 113005595
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916

Frequently Asked Questions

What is the IUPAC name of 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid (CID 154961304) is 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid is CCCCCCCCCCCCNC(=O)C1CCN(C(=O)O)C1.
What is the InChIKey of 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid?
The InChIKey is CECOUCQAPMOHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-13-19-17(21)16-12-14-20(15-16)18(22)23/h16H,2-15H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid?
3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid has a molecular weight of 326.48 g/mol, XLogP of 4.02, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154961304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).