3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid

C9H11NO3 — CID 116930117

IUPAC3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cc[nH]c2)COC1
InChIInChI=1S/C9H11NO3/c11-8(12)9(5-13-6-9)3-7-1-2-10-4-7/h1-2,4,10H,3,5-6H2,(H,11,12)
InChIKeyHQSZDDYFZXQEIC-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.66
Rot. Bonds3

About 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid

3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid (PubChem CID 116930117) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid
PubChem CID116930117
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cc[nH]c2)COC1
InChIInChI=1S/C9H11NO3/c11-8(12)9(5-13-6-9)3-7-1-2-10-4-7/h1-2,4,10H,3,5-6H2,(H,11,12)
InChIKeyHQSZDDYFZXQEIC-UHFFFAOYSA-N
XLogP0.66
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid (CID 116930117) is 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid is O=C(O)C1(Cc2cc[nH]c2)COC1.
What is the InChIKey of 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid?
The InChIKey is HQSZDDYFZXQEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-8(12)9(5-13-6-9)3-7-1-2-10-4-7/h1-2,4,10H,3,5-6H2,(H,11,12).
What are the key properties of 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid?
3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116930117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).