tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate

C13H21NO3 — CID 123425899

IUPACtert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)C1=C(C=O)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-9(2)10-6-7-14(11(10)8-15)12(16)17-13(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyUKHZMEMLUZFGMQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate

tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 123425899) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate
PubChem CID123425899
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)C1=C(C=O)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-9(2)10-6-7-14(11(10)8-15)12(16)17-13(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyUKHZMEMLUZFGMQ-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 1481360
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CID 82624854
tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
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tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate
CID 146595398
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tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
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4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid
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tert-butyl 3-(2-cyclopropyl-2-oxoethyl)-2,4-dioxopiperidine-1-carboxylate
CID 101043281
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl (3E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxopyrrolidine-1-carboxylate
CID 164561979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate (CID 123425899) is tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate is CC(C)C1=C(C=O)N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is UKHZMEMLUZFGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)10-6-7-14(11(10)8-15)12(16)17-13(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 123425899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).