7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid

C14H27N3O3 — CID 61206222

IUPAC7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
SMILESCN1CCC(CNC(=O)NCCCCCCC(=O)O)C1
InChIInChI=1S/C14H27N3O3/c1-17-9-7-12(11-17)10-16-14(20)15-8-5-3-2-4-6-13(18)19/h12H,2-11H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyFACXHLSEIFHJFD-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.27
Rot. Bonds9

About 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid

7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid (PubChem CID 61206222) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
PubChem CID61206222
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
SMILESCN1CCC(CNC(=O)NCCCCCCC(=O)O)C1
InChIInChI=1S/C14H27N3O3/c1-17-9-7-12(11-17)10-16-14(20)15-8-5-3-2-4-6-13(18)19/h12H,2-11H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyFACXHLSEIFHJFD-UHFFFAOYSA-N
XLogP1.27
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 54950039
6-[(1-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
CID 54938980
7-(cyclohexylmethylcarbamoylamino)heptanoic acid
CID 61197262
7-[(1-methylpiperidin-3-yl)carbamoylamino]heptanoic acid
CID 61223092
3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
CID 81070073
7-[(4-ethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 61421852
6-[(4-ethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 61421416
5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297414
4-(cycloheptylmethylcarbamoylamino)butanoic acid
CID 122016431
4-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 61198226
1-(2-aminoethyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 117234697
1-cyclopentyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 110749371

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid?
The IUPAC name of 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid (CID 61206222) is 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid.
What is the SMILES notation for 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid?
The canonical SMILES for 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid is CN1CCC(CNC(=O)NCCCCCCC(=O)O)C1.
What is the InChIKey of 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid?
The InChIKey is FACXHLSEIFHJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-17-9-7-12(11-17)10-16-14(20)15-8-5-3-2-4-6-13(18)19/h12H,2-11H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid?
7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid is sourced from PubChem (CID 61206222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).