tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C24H33N3O6 — CID 69227108

IUPACtert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(=O)OC1CN(C(=O)OC(C)(C)C)CCC1c1cn(C(=O)OC(C)(C)C)c2ncccc12
InChIInChI=1S/C24H33N3O6/c1-15(28)31-19-14-26(21(29)32-23(2,3)4)12-10-16(19)18-13-27(22(30)33-24(5,6)7)20-17(18)9-8-11-25-20/h8-9,11,13,16,19H,10,12,14H2,1-7H3
InChIKeyKZJOHGJDKSKTEK-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 69227108) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID69227108
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nametert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(=O)OC1CN(C(=O)OC(C)(C)C)CCC1c1cn(C(=O)OC(C)(C)C)c2ncccc12
InChIInChI=1S/C24H33N3O6/c1-15(28)31-19-14-26(21(29)32-23(2,3)4)12-10-16(19)18-13-27(22(30)33-24(5,6)7)20-17(18)9-8-11-25-20/h8-9,11,13,16,19H,10,12,14H2,1-7H3
InChIKeyKZJOHGJDKSKTEK-UHFFFAOYSA-N
XLogP4.48
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 146402292
tert-butyl 3-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[1-(1,2-dihydroacenaphthylen-1-yl)-3,6-dihydro-2H-pyridin-4-yl]-5-isocyano-1H-indole;1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol;[1-(1,2-dihydroacenaphthylen-1-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-yl] acetate
CID 158667703
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
tert-butyl (3R)-3-(3-iodopyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 171543961
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
1-O-tert-butyl 3-O-(triazolo[4,5-b]pyridin-3-yl) (3S,4S)-4-aminopiperidine-1,3-dicarboxylate
CID 88579104
tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 11132071
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl 4-[1-(furan-3-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate;ethyl 4-[1-(furan-3-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate
CID 158982921
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 69227108) is tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(=O)OC1CN(C(=O)OC(C)(C)C)CCC1c1cn(C(=O)OC(C)(C)C)c2ncccc12.
What is the InChIKey of tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is KZJOHGJDKSKTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-15(28)31-19-14-26(21(29)32-23(2,3)4)12-10-16(19)18-13-27(22(30)33-24(5,6)7)20-17(18)9-8-11-25-20/h8-9,11,13,16,19H,10,12,14H2,1-7H3.
What are the key properties of tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 69227108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).