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

C17H24N4O2 — CID 59151081

IUPACtert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2c[nH]c3cccnc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O2/c1-12-11-20(8-9-21(12)16(22)23-17(2,3)4)14-10-19-13-6-5-7-18-15(13)14/h5-7,10,12,19H,8-9,11H2,1-4H3/t12-/m1/s1
InChIKeyHAAIMELXBNDBSK-GFCCVEGCSA-N
MW316.41 g/mol
LogP3.01
Rot. Bonds1

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

tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate (PubChem CID 59151081) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
PubChem CID59151081
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2c[nH]c3cccnc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O2/c1-12-11-20(8-9-21(12)16(22)23-17(2,3)4)14-10-19-13-6-5-7-18-15(13)14/h5-7,10,12,19H,8-9,11H2,1-4H3/t12-/m1/s1
InChIKeyHAAIMELXBNDBSK-GFCCVEGCSA-N
XLogP3.01
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate (CID 59151081) is tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate is C[C@@H]1CN(c2c[nH]c3cccnc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate?
The InChIKey is HAAIMELXBNDBSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-11-20(8-9-21(12)16(22)23-17(2,3)4)14-10-19-13-6-5-7-18-15(13)14/h5-7,10,12,19H,8-9,11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate?
tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 59151081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).