dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate

C13H19NO4 — CID 10777253

IUPACdimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)n1cccc1C(C)C
InChIInChI=1S/C13H19NO4/c1-9(2)10-6-5-7-14(10)11(13(16)18-4)8-12(15)17-3/h5-7,9,11H,8H2,1-4H3/t11-/m0/s1
InChIKeyRVPACTRBPLHRHR-NSHDSACASA-N
MW253.30 g/mol
LogP1.89
Rot. Bonds5

About dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate

dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate (PubChem CID 10777253) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate
PubChem CID10777253
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namedimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)n1cccc1C(C)C
InChIInChI=1S/C13H19NO4/c1-9(2)10-6-5-7-14(10)11(13(16)18-4)8-12(15)17-3/h5-7,9,11H,8H2,1-4H3/t11-/m0/s1
InChIKeyRVPACTRBPLHRHR-NSHDSACASA-N
XLogP1.89
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate?
The IUPAC name of dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate (CID 10777253) is dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate is COC(=O)C[C@@H](C(=O)OC)n1cccc1C(C)C.
What is the InChIKey of dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate?
The InChIKey is RVPACTRBPLHRHR-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(2)10-6-5-7-14(10)11(13(16)18-4)8-12(15)17-3/h5-7,9,11H,8H2,1-4H3/t11-/m0/s1.
What are the key properties of dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate?
dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate has a molecular weight of 253.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate is sourced from PubChem (CID 10777253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).