tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

C18H24N2O3 — CID 70980774

IUPACtert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cnc(C(=O)C3CC3)cc21
InChIInChI=1S/C18H24N2O3/c1-17(2,3)23-16(22)20-10-18(4,5)12-9-19-13(8-14(12)20)15(21)11-6-7-11/h8-9,11H,6-7,10H2,1-5H3
InChIKeyXFRCQYDVJYQUBV-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 70980774) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID70980774
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cnc(C(=O)C3CC3)cc21
InChIInChI=1S/C18H24N2O3/c1-17(2,3)23-16(22)20-10-18(4,5)12-9-19-13(8-14(12)20)15(21)11-6-7-11/h8-9,11H,6-7,10H2,1-5H3
InChIKeyXFRCQYDVJYQUBV-UHFFFAOYSA-N
XLogP3.71
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 70980231
tert-butyl 6-cyclopenta-1,2,4-trien-1-yl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 89157133
3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 70981142
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980192
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
3,3-dimethyl-6-(2-methylpropanoyl)-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 70980384
tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408148
tert-butyl (2R,5R)-4-[2-(6-cyclohexyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 70980573
tert-butyl (2R,5R)-4-[2-(6-cyano-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408031
tert-butyl 6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980251
tert-butyl 4-(5-methylpyridine-2-carbonyl)piperidine-1-carboxylate
CID 134494371
cyclopropyl-(5-methylpyrazin-2-yl)methanone
CID 118508128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 70980774) is tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cnc(C(=O)C3CC3)cc21.
What is the InChIKey of tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is XFRCQYDVJYQUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-17(2,3)23-16(22)20-10-18(4,5)12-9-19-13(8-14(12)20)15(21)11-6-7-11/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(cyclopropanecarbonyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 70980774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).