7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid

C12H23NO3 — CID 174218566

IUPAC7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1CCCC1CO
InChIInChI=1S/C12H23NO3/c14-10-11-6-5-9-13(11)8-4-2-1-3-7-12(15)16/h11,14H,1-10H2,(H,15,16)
InChIKeyXNDYLMWWOMZDBM-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.48
Rot. Bonds8

About 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid

7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid (PubChem CID 174218566) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid
PubChem CID174218566
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1CCCC1CO
InChIInChI=1S/C12H23NO3/c14-10-11-6-5-9-13(11)8-4-2-1-3-7-12(15)16/h11,14H,1-10H2,(H,15,16)
InChIKeyXNDYLMWWOMZDBM-UHFFFAOYSA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.48
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

[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
CID 94161350
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butanoic acid
CID 62466874
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587
[(2S)-1-decylpyrrolidin-2-yl]methanol
CID 79003239
6-[(2R)-2-methylpyrrolidin-1-yl]hexanoic acid
CID 174674444
4-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butanoic acid
CID 119135261
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62737703
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613
[1-(3-aminopropyl)pyrrolidin-2-yl]methanol;dihydrochloride
CID 175453731
[1-(5-sulfanylpentyl)azepan-2-yl]methanol
CID 116640612

Frequently Asked Questions

What is the IUPAC name of 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid (CID 174218566) is 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1CCCC1CO.
What is the InChIKey of 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid?
The InChIKey is XNDYLMWWOMZDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c14-10-11-6-5-9-13(11)8-4-2-1-3-7-12(15)16/h11,14H,1-10H2,(H,15,16).
What are the key properties of 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid?
7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 174218566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).