tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C15H26NO5P — CID 177083245

IUPACtert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOP(=O)(OCC)c1c(C)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H26NO5P/c1-8-19-22(18,20-9-2)13-10(3)12(16-11(13)4)14(17)21-15(5,6)7/h16H,8-9H2,1-7H3
InChIKeyHDNDCGGMWBRTSY-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate

tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 177083245) has the molecular formula C15H26NO5P and a molecular weight of 331.35 g/mol. Its IUPAC name is tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID177083245
Molecular FormulaC15H26NO5P
Molecular Weight331.35 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOP(=O)(OCC)c1c(C)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H26NO5P/c1-8-19-22(18,20-9-2)13-10(3)12(16-11(13)4)14(17)21-15(5,6)7/h16H,8-9H2,1-7H3
InChIKeyHDNDCGGMWBRTSY-UHFFFAOYSA-N
XLogP3.48
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11076809
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
CID 143553288
tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate
CID 177498336
2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine
CID 142237751
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939
tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11116944
2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate
CID 157355430
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
CID 71082712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 177083245) is tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOP(=O)(OCC)c1c(C)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HDNDCGGMWBRTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26NO5P/c1-8-19-22(18,20-9-2)13-10(3)12(16-11(13)4)14(17)21-15(5,6)7/h16H,8-9H2,1-7H3.
What are the key properties of tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 177083245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).