tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate

C14H20N2O3 — CID 82666899

IUPACtert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCc1[nH]c2c(c1C=O)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20N2O3/c1-9-11(8-17)10-5-6-16(7-12(10)15-9)13(18)19-14(2,3)4/h8,15H,5-7H2,1-4H3
InChIKeyZSKAOUUUKMEPQT-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.43
Rot. Bonds1

About tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate

tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate (PubChem CID 82666899) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
PubChem CID82666899
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nametert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCc1[nH]c2c(c1C=O)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20N2O3/c1-9-11(8-17)10-5-6-16(7-12(10)15-9)13(18)19-14(2,3)4/h8,15H,5-7H2,1-4H3
InChIKeyZSKAOUUUKMEPQT-UHFFFAOYSA-N
XLogP2.43
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;ethane;molecular hydrogen
CID 162722493
tert-butyl 3-ethoxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570120
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 3-(4-acetylpiperazine-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84576063
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890
tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
CID 83866825
tert-butyl 2,3-bis(ethenyl)-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-6-carboxylate;ethane
CID 142428449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate (CID 82666899) is tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate is Cc1[nH]c2c(c1C=O)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate?
The InChIKey is ZSKAOUUUKMEPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-11(8-17)10-5-6-16(7-12(10)15-9)13(18)19-14(2,3)4/h8,15H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 82666899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).