tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C15H21ClN2O3 — CID 171808359

IUPACtert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)OC(C)(C)C)[C@@H]2C
InChIInChI=1S/C15H21ClN2O3/c1-8-11-9(2)18(14(20)21-15(3,4)5)7-10(11)17(6)13(19)12(8)16/h9H,7H2,1-6H3/t9-/m1/s1
InChIKeyBWOBLVWVCROLLG-SECBINFHSA-N
MW312.80 g/mol
LogP3.16
Rot. Bonds

About tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 171808359) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID171808359
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nametert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)OC(C)(C)C)[C@@H]2C
InChIInChI=1S/C15H21ClN2O3/c1-8-11-9(2)18(14(20)21-15(3,4)5)7-10(11)17(6)13(19)12(8)16/h9H,7H2,1-6H3/t9-/m1/s1
InChIKeyBWOBLVWVCROLLG-SECBINFHSA-N
XLogP3.16
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 4-hydroxy-1,3,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 171808264
tert-butyl 4-hydroxy-1,5-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 171808311
tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
CID 155819641
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852873
tert-butyl 2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5R)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5S)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;methyl thiohypofluorite
CID 162110920
tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
CID 118230392

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 171808359) is tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is Cc1c2c(n(C)c(=O)c1Cl)CN(C(=O)OC(C)(C)C)[C@@H]2C.
What is the InChIKey of tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is BWOBLVWVCROLLG-SECBINFHSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-8-11-9(2)18(14(20)21-15(3,4)5)7-10(11)17(6)13(19)12(8)16/h9H,7H2,1-6H3/t9-/m1/s1.
What are the key properties of tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 312.80 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-chloro-1,4,5-trimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 171808359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).