tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

C21H29NO6 — CID 10620473

IUPACtert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\OC(=O)CC2(C)C)c1C
InChIInChI=1S/C21H29NO6/c1-12-13(8-9-16(23)26-7)18(19(25)28-20(2,3)4)22-14(12)10-15-21(5,6)11-17(24)27-15/h10,22H,8-9,11H2,1-7H3/b15-10-
InChIKeyVQFZSJGONIZSBN-GDNBJRDFSA-N
MW391.46 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10620473) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID10620473
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Nametert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\OC(=O)CC2(C)C)c1C
InChIInChI=1S/C21H29NO6/c1-12-13(8-9-16(23)26-7)18(19(25)28-20(2,3)4)22-14(12)10-15-21(5,6)11-17(24)27-15/h10,22H,8-9,11H2,1-7H3/b15-10-
InChIKeyVQFZSJGONIZSBN-GDNBJRDFSA-N
XLogP3.70
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 11966431
tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10830927
methyl 3-[5-formyl-2-[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 15479651
ethyl 5-[[(4R)-3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 134864707
tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11427589
5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 22571039
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
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11756046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 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) is tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\OC(=O)CC2(C)C)c1C.
What is the InChIKey of tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is VQFZSJGONIZSBN-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H29NO6/c1-12-13(8-9-16(23)26-7)18(19(25)28-20(2,3)4)22-14(12)10-15-21(5,6)11-17(24)27-15/h10,22H,8-9,11H2,1-7H3/b15-10-.
What are the key properties of tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10620473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).