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

Analyze 3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(pyridin-4-ylmethyl)oxetane-3-carboxylic acid
CID 116930166
3-(aminomethyl)-N-[2-(1H-pyrrol-3-yl)ethyl]oxetane-3-carboxamide
CID 115185742
3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930141
3-(hydroxymethyl)-N-(1H-pyrrol-3-yl)oxetane-3-carboxamide
CID 115185211
3-[(4-propan-2-yloxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930111
3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)oxetane-3-carboxylic acid
CID 116997970
3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid
CID 116930147
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid
CID 116871859
[3-(1H-pyrrol-3-yl)oxetan-3-yl]methanol
CID 116829727
3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid
CID 115248431

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).