3-(1H-pyrrol-3-yl)butan-2-yl formate

C9H13NO2 — CID 174582607

IUPAC3-(1H-pyrrol-3-yl)butan-2-yl formate
SMILESCC(OC=O)C(C)c1cc[nH]c1
InChIInChI=1S/C9H13NO2/c1-7(8(2)12-6-11)9-3-4-10-5-9/h3-8,10H,1-2H3
InChIKeyDSBVKOJNQVQQAR-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.68
Rot. Bonds4

About 3-(1H-pyrrol-3-yl)butan-2-yl formate

3-(1H-pyrrol-3-yl)butan-2-yl formate (PubChem CID 174582607) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(1H-pyrrol-3-yl)butan-2-yl formate.

Molecular Properties

Compound Name3-(1H-pyrrol-3-yl)butan-2-yl formate
PubChem CID174582607
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(1H-pyrrol-3-yl)butan-2-yl formate
SMILESCC(OC=O)C(C)c1cc[nH]c1
InChIInChI=1S/C9H13NO2/c1-7(8(2)12-6-11)9-3-4-10-5-9/h3-8,10H,1-2H3
InChIKeyDSBVKOJNQVQQAR-UHFFFAOYSA-N
XLogP1.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-3-yl)butan-2-yl formate?
The IUPAC name of 3-(1H-pyrrol-3-yl)butan-2-yl formate (CID 174582607) is 3-(1H-pyrrol-3-yl)butan-2-yl formate.
What is the SMILES notation for 3-(1H-pyrrol-3-yl)butan-2-yl formate?
The canonical SMILES for 3-(1H-pyrrol-3-yl)butan-2-yl formate is CC(OC=O)C(C)c1cc[nH]c1.
What is the InChIKey of 3-(1H-pyrrol-3-yl)butan-2-yl formate?
The InChIKey is DSBVKOJNQVQQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(8(2)12-6-11)9-3-4-10-5-9/h3-8,10H,1-2H3.
What are the key properties of 3-(1H-pyrrol-3-yl)butan-2-yl formate?
3-(1H-pyrrol-3-yl)butan-2-yl formate has a molecular weight of 167.21 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-3-yl)butan-2-yl formate is sourced from PubChem (CID 174582607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).