(1-acetyl-4-methylpyrrolidin-2-yl) formate

C8H13NO3 — CID 58475193

IUPAC(1-acetyl-4-methylpyrrolidin-2-yl) formate
SMILESCC(=O)N1CC(C)CC1OC=O
InChIInChI=1S/C8H13NO3/c1-6-3-8(12-5-10)9(4-6)7(2)11/h5-6,8H,3-4H2,1-2H3
InChIKeyOBRKRQCLSFAERO-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.37
Rot. Bonds2

About (1-acetyl-4-methylpyrrolidin-2-yl) formate

(1-acetyl-4-methylpyrrolidin-2-yl) formate (PubChem CID 58475193) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (1-acetyl-4-methylpyrrolidin-2-yl) formate.

Molecular Properties

Compound Name(1-acetyl-4-methylpyrrolidin-2-yl) formate
PubChem CID58475193
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(1-acetyl-4-methylpyrrolidin-2-yl) formate
SMILESCC(=O)N1CC(C)CC1OC=O
InChIInChI=1S/C8H13NO3/c1-6-3-8(12-5-10)9(4-6)7(2)11/h5-6,8H,3-4H2,1-2H3
InChIKeyOBRKRQCLSFAERO-UHFFFAOYSA-N
XLogP0.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-4-methylpyrrolidin-2-yl) formate?
The IUPAC name of (1-acetyl-4-methylpyrrolidin-2-yl) formate (CID 58475193) is (1-acetyl-4-methylpyrrolidin-2-yl) formate.
What is the SMILES notation for (1-acetyl-4-methylpyrrolidin-2-yl) formate?
The canonical SMILES for (1-acetyl-4-methylpyrrolidin-2-yl) formate is CC(=O)N1CC(C)CC1OC=O.
What is the InChIKey of (1-acetyl-4-methylpyrrolidin-2-yl) formate?
The InChIKey is OBRKRQCLSFAERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6-3-8(12-5-10)9(4-6)7(2)11/h5-6,8H,3-4H2,1-2H3.
What are the key properties of (1-acetyl-4-methylpyrrolidin-2-yl) formate?
(1-acetyl-4-methylpyrrolidin-2-yl) formate has a molecular weight of 171.20 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4-methylpyrrolidin-2-yl) formate is sourced from PubChem (CID 58475193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).