tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

C21H33ClNO9P — CID 11756046

IUPACtert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCCOP(=O)(OCC)C(Cl)c1[nH]c(C(=O)OC(C)(C)C)c(CCC(=O)OC)c1CC(=O)OC
InChIInChI=1S/C21H33ClNO9P/c1-8-30-33(27,31-9-2)19(22)17-14(12-16(25)29-7)13(10-11-15(24)28-6)18(23-17)20(26)32-21(3,4)5/h19,23H,8-12H2,1-7H3
InChIKeyZTOMSGDPWHQUTF-UHFFFAOYSA-N
MW509.92 g/mol
LogP4.29
Rot. Bonds12

About tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (PubChem CID 11756046) has the molecular formula C21H33ClNO9P and a molecular weight of 509.92 g/mol. Its IUPAC name is tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
PubChem CID11756046
Molecular FormulaC21H33ClNO9P
Molecular Weight509.92 g/mol
Exact Mass509.16
IUPAC Nametert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCCOP(=O)(OCC)C(Cl)c1[nH]c(C(=O)OC(C)(C)C)c(CCC(=O)OC)c1CC(=O)OC
InChIInChI=1S/C21H33ClNO9P/c1-8-30-33(27,31-9-2)19(22)17-14(12-16(25)29-7)13(10-11-15(24)28-6)18(23-17)20(26)32-21(3,4)5/h19,23H,8-12H2,1-7H3
InChIKeyZTOMSGDPWHQUTF-UHFFFAOYSA-N
XLogP4.29
TPSA130.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 617096
tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10830927
tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxopyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10668134
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
tert-butyl 5-[(Z)-[(3R)-3-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 11080820
methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate
CID 10713855
tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 177083245
methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
CID 10540951
tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10620473
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
tert-butyl 4-[2-(4-chlorophenyl)selanylethyl]-2-[hydroxy-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 10723489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (CID 11756046) is tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is CCOP(=O)(OCC)C(Cl)c1[nH]c(C(=O)OC(C)(C)C)c(CCC(=O)OC)c1CC(=O)OC.
What is the InChIKey of tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
The InChIKey is ZTOMSGDPWHQUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClNO9P/c1-8-30-33(27,31-9-2)19(22)17-14(12-16(25)29-7)13(10-11-15(24)28-6)18(23-17)20(26)32-21(3,4)5/h19,23H,8-12H2,1-7H3.
What are the key properties of tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?
tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 509.92 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11756046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).