tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate

C17H26N4O2 — CID 177040055

IUPACtert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccnc3c2CCN3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N4O2/c1-12-11-20(9-10-21(12)16(22)23-17(2,3)4)14-6-8-19-15-13(14)5-7-18-15/h6,8,12H,5,7,9-11H2,1-4H3,(H,18,19)
InChIKeySAGGOLNYNXEXNB-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 177040055) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID177040055
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccnc3c2CCN3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N4O2/c1-12-11-20(9-10-21(12)16(22)23-17(2,3)4)14-6-8-19-15-13(14)5-7-18-15/h6,8,12H,5,7,9-11H2,1-4H3,(H,18,19)
InChIKeySAGGOLNYNXEXNB-UHFFFAOYSA-N
XLogP2.50
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate (CID 177040055) is tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate is CC1CN(c2ccnc3c2CCN3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is SAGGOLNYNXEXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12-11-20(9-10-21(12)16(22)23-17(2,3)4)14-6-8-19-15-13(14)5-7-18-15/h6,8,12H,5,7,9-11H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177040055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).