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

C6H7NO2 — CID 163971156

IUPAC2-[(3S)-3H-pyrrol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C=CN=C1
InChIInChI=1S/C6H7NO2/c8-6(9)3-5-1-2-7-4-5/h1-2,4-5H,3H2,(H,8,9)/t5-/m1/s1
InChIKeySQCFKZJIKAOSAC-RXMQYKEDSA-N
MW125.13 g/mol
LogP0.68
Rot. Bonds2

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

2-[(3S)-3H-pyrrol-3-yl]acetic acid (PubChem CID 163971156) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-[(3S)-3H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3H-pyrrol-3-yl]acetic acid
PubChem CID163971156
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-[(3S)-3H-pyrrol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C=CN=C1
InChIInChI=1S/C6H7NO2/c8-6(9)3-5-1-2-7-4-5/h1-2,4-5H,3H2,(H,8,9)/t5-/m1/s1
InChIKeySQCFKZJIKAOSAC-RXMQYKEDSA-N
XLogP0.68
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(1R)-2,2-dichlorocyclopropyl]acetic acid
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2-(1,3-dioxan-2-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-3H-pyrrol-3-yl]acetic acid (CID 163971156) is 2-[(3S)-3H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3H-pyrrol-3-yl]acetic acid is O=C(O)C[C@H]1C=CN=C1.
What is the InChIKey of 2-[(3S)-3H-pyrrol-3-yl]acetic acid?
The InChIKey is SQCFKZJIKAOSAC-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H7NO2/c8-6(9)3-5-1-2-7-4-5/h1-2,4-5H,3H2,(H,8,9)/t5-/m1/s1.
What are the key properties of 2-[(3S)-3H-pyrrol-3-yl]acetic acid?
2-[(3S)-3H-pyrrol-3-yl]acetic acid has a molecular weight of 125.13 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 163971156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).