2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C23H41N3O4 — CID 67813627

IUPAC2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C23H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-16-24-21(27)19-14-12-17-25(19)22(28)20-15-13-18-26(20)23(29)30/h19-20H,2-18H2,1H3,(H,24,27)(H,29,30)
InChIKeyRTWQORGQMVRDSE-UHFFFAOYSA-N
MW423.60 g/mol
LogP4.16
Rot. Bonds13

About 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid

2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 67813627) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID67813627
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Name2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C23H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-16-24-21(27)19-14-12-17-25(19)22(28)20-15-13-18-26(20)23(29)30/h19-20H,2-18H2,1H3,(H,24,27)(H,29,30)
InChIKeyRTWQORGQMVRDSE-UHFFFAOYSA-N
XLogP4.16
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide
CID 67810807
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid
CID 148549312
[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid
CID 143689897
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
N-dodecyl-1-[1-(pyridin-2-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 67813933
(2R)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 69288781
N-(6-aminohexyl)-1-tridecanoylpiperidine-2-carboxamide
CID 23503497
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 67813627) is 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid is CCCCCCCCCCCCNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)O.
What is the InChIKey of 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is RTWQORGQMVRDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-2-3-4-5-6-7-8-9-10-11-16-24-21(27)19-14-12-17-25(19)22(28)20-15-13-18-26(20)23(29)30/h19-20H,2-18H2,1H3,(H,24,27)(H,29,30).
What are the key properties of 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 423.60 g/mol, XLogP of 4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67813627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).