7-(pyrrolidine-3-carbonylamino)heptanoic acid

C12H22N2O3 — CID 63005734

IUPAC7-(pyrrolidine-3-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1CCNC1
InChIInChI=1S/C12H22N2O3/c15-11(16)5-3-1-2-4-7-14-12(17)10-6-8-13-9-10/h10,13H,1-9H2,(H,14,17)(H,15,16)
InChIKeyKHQIOUDOFASJNL-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.75
Rot. Bonds8

About 7-(pyrrolidine-3-carbonylamino)heptanoic acid

7-(pyrrolidine-3-carbonylamino)heptanoic acid (PubChem CID 63005734) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 7-(pyrrolidine-3-carbonylamino)heptanoic acid.

Molecular Properties

Compound Name7-(pyrrolidine-3-carbonylamino)heptanoic acid
PubChem CID63005734
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name7-(pyrrolidine-3-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1CCNC1
InChIInChI=1S/C12H22N2O3/c15-11(16)5-3-1-2-4-7-14-12(17)10-6-8-13-9-10/h10,13H,1-9H2,(H,14,17)(H,15,16)
InChIKeyKHQIOUDOFASJNL-UHFFFAOYSA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.75
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

N-(5-amino-5-oxopentyl)pyrrolidine-3-carboxamide
CID 106235636
N-tetradecylpyrrolidine-3-carboxamide;hydrochloride
CID 154586688
6-(cyclobutanecarbonylamino)hexanoic acid
CID 16786054
N-hex-5-ynylpyrrolidine-3-carboxamide
CID 106213094
7-(cyclooctanecarbonylamino)heptanoic acid
CID 65019467
methyl 6-(piperidine-3-carbonylamino)hexanoate
CID 119269488
N-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119781584
N-(2-fluoroethyl)pyrrolidine-3-carboxamide
CID 76624204
N-[4-(diethylamino)butyl]pyrrolidine-3-carboxamide
CID 119852584
7-(oxane-4-carbonylamino)heptanoic acid
CID 28779379
7-(cyclopent-3-ene-1-carbonylamino)heptanoic acid
CID 64766728
N-(2-fluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 87325134

Frequently Asked Questions

What is the IUPAC name of 7-(pyrrolidine-3-carbonylamino)heptanoic acid?
The IUPAC name of 7-(pyrrolidine-3-carbonylamino)heptanoic acid (CID 63005734) is 7-(pyrrolidine-3-carbonylamino)heptanoic acid.
What is the SMILES notation for 7-(pyrrolidine-3-carbonylamino)heptanoic acid?
The canonical SMILES for 7-(pyrrolidine-3-carbonylamino)heptanoic acid is O=C(O)CCCCCCNC(=O)C1CCNC1.
What is the InChIKey of 7-(pyrrolidine-3-carbonylamino)heptanoic acid?
The InChIKey is KHQIOUDOFASJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c15-11(16)5-3-1-2-4-7-14-12(17)10-6-8-13-9-10/h10,13H,1-9H2,(H,14,17)(H,15,16).
What are the key properties of 7-(pyrrolidine-3-carbonylamino)heptanoic acid?
7-(pyrrolidine-3-carbonylamino)heptanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrrolidine-3-carbonylamino)heptanoic acid is sourced from PubChem (CID 63005734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).