(5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate

C9H15NO3 — CID 10012634

IUPAC(5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate
SMILESCCOC(=O)OC1C=NC(C)(C)C1
InChIInChI=1S/C9H15NO3/c1-4-12-8(11)13-7-5-9(2,3)10-6-7/h6-7H,4-5H2,1-3H3
InChIKeyRKQKGXSEQQEBLS-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.78
Rot. Bonds2

About (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate

(5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate (PubChem CID 10012634) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate.

Molecular Properties

Compound Name(5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate
PubChem CID10012634
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate
SMILESCCOC(=O)OC1C=NC(C)(C)C1
InChIInChI=1S/C9H15NO3/c1-4-12-8(11)13-7-5-9(2,3)10-6-7/h6-7H,4-5H2,1-3H3
InChIKeyRKQKGXSEQQEBLS-UHFFFAOYSA-N
XLogP1.78
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate?
The IUPAC name of (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate (CID 10012634) is (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate.
What is the SMILES notation for (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate?
The canonical SMILES for (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate is CCOC(=O)OC1C=NC(C)(C)C1.
What is the InChIKey of (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate?
The InChIKey is RKQKGXSEQQEBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-12-8(11)13-7-5-9(2,3)10-6-7/h6-7H,4-5H2,1-3H3.
What are the key properties of (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate?
(5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate has a molecular weight of 185.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3,4-dihydropyrrol-3-yl) ethyl carbonate is sourced from PubChem (CID 10012634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).