2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid

C9H11NO3 — CID 116871859

IUPAC2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid
SMILESO=C(O)CC1(c2cc[nH]c2)COC1
InChIInChI=1S/C9H11NO3/c11-8(12)3-9(5-13-6-9)7-1-2-10-4-7/h1-2,4,10H,3,5-6H2,(H,11,12)
InChIKeyVKJDDECTZJFQPD-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.76
Rot. Bonds3

About 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid

2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid (PubChem CID 116871859) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid
PubChem CID116871859
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid
SMILESO=C(O)CC1(c2cc[nH]c2)COC1
InChIInChI=1S/C9H11NO3/c11-8(12)3-9(5-13-6-9)7-1-2-10-4-7/h1-2,4,10H,3,5-6H2,(H,11,12)
InChIKeyVKJDDECTZJFQPD-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1H-pyrrol-3-yl)oxetan-3-yl]methanol
CID 116829727
3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propan-1-amine
CID 116870061
3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile
CID 116873372
2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid
CID 116871876
3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid
CID 116930117
2-(3-pyridin-4-yloxolan-3-yl)acetic acid
CID 83820200
3-(hydroxymethyl)-N-(1H-pyrrol-3-yl)oxetane-3-carboxamide
CID 115185211
4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]aniline
CID 116871208
2-[3-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71715893
4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one
CID 116874213
3-(1H-pyrrol-3-ylcarbamoyl)oxetane-3-carboxylic acid
CID 115184907
2-[3-(3-fluorophenyl)oxolan-3-yl]acetic acid
CID 83823159

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid?
The IUPAC name of 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid (CID 116871859) is 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid?
The canonical SMILES for 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid is O=C(O)CC1(c2cc[nH]c2)COC1.
What is the InChIKey of 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid?
The InChIKey is VKJDDECTZJFQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-8(12)3-9(5-13-6-9)7-1-2-10-4-7/h1-2,4,10H,3,5-6H2,(H,11,12).
What are the key properties of 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid?
2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid has a molecular weight of 181.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid is sourced from PubChem (CID 116871859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).