tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

C17H25NO6 — CID 10830927

IUPACtert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(COC(C)=O)c1C
InChIInChI=1S/C17H25NO6/c1-10-12(7-8-14(20)22-6)15(16(21)24-17(3,4)5)18-13(10)9-23-11(2)19/h18H,7-9H2,1-6H3
InChIKeyPKRMQOGQNDOHPX-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.45
Rot. Bonds6

About tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10830927) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID10830927
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Nametert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(COC(C)=O)c1C
InChIInChI=1S/C17H25NO6/c1-10-12(7-8-14(20)22-6)15(16(21)24-17(3,4)5)18-13(10)9-23-11(2)19/h18H,7-9H2,1-6H3
InChIKeyPKRMQOGQNDOHPX-UHFFFAOYSA-N
XLogP2.45
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.45
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 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)-(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)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10620473
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-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
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
benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10747108
benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate
CID 102206852
3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
CID 71082712
tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11756046
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 617096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 10830927) is tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(COC(C)=O)c1C.
What is the InChIKey of tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is PKRMQOGQNDOHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-10-12(7-8-14(20)22-6)15(16(21)24-17(3,4)5)18-13(10)9-23-11(2)19/h18H,7-9H2,1-6H3.
What are the key properties of tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10830927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).