tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

C21H30N4O4S — CID 146372994

IUPACtert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCC1CC(c2c[nH]c3ncccc23)CCN1S(=O)(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N4O4S/c1-14-10-15(18-11-23-19-17(18)6-5-8-22-19)7-9-25(14)30(27,28)16-12-24(13-16)20(26)29-21(2,3)4/h5-6,8,11,14-16H,7,9-10,12-13H2,1-4H3,(H,22,23)
InChIKeyNBDIEPVUCFYOFC-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146372994) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146372994
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Nametert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCC1CC(c2c[nH]c3ncccc23)CCN1S(=O)(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N4O4S/c1-14-10-15(18-11-23-19-17(18)6-5-8-22-19)7-9-25(14)30(27,28)16-12-24(13-16)20(26)29-21(2,3)4/h5-6,8,11,14-16H,7,9-10,12-13H2,1-4H3,(H,22,23)
InChIKeyNBDIEPVUCFYOFC-UHFFFAOYSA-N
XLogP3.08
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
N-tert-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372851
tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate
CID 99635730
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
CID 89186227
[(2S)-oxolan-2-yl]methyl 3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372961
N-(2,6-dimethylphenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146373029
tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372880
[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-(3,3,5,5-tetramethylmorpholin-4-yl)methanone
CID 146373110
tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
CID 146372846
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 146372848
(3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one
CID 159499729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146372994) is tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is CC1CC(c2c[nH]c3ncccc23)CCN1S(=O)(=O)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is NBDIEPVUCFYOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-14-10-15(18-11-23-19-17(18)6-5-8-22-19)7-9-25(14)30(27,28)16-12-24(13-16)20(26)29-21(2,3)4/h5-6,8,11,14-16H,7,9-10,12-13H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146372994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).