tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate

C17H24N4O2 — CID 156711380

IUPACtert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c[nH]c3cnccc23)CC1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)12-13-10-19-15-11-18-5-4-14(13)15/h4-5,10-11,19H,6-9,12H2,1-3H3
InChIKeyLYLIEXXLHIVQPU-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate

tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate (PubChem CID 156711380) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate
PubChem CID156711380
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c[nH]c3cnccc23)CC1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)12-13-10-19-15-11-18-5-4-14(13)15/h4-5,10-11,19H,6-9,12H2,1-3H3
InChIKeyLYLIEXXLHIVQPU-UHFFFAOYSA-N
XLogP2.62
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate (CID 156711380) is tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2c[nH]c3cnccc23)CC1.
What is the InChIKey of tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate?
The InChIKey is LYLIEXXLHIVQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)12-13-10-19-15-11-18-5-4-14(13)15/h4-5,10-11,19H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate?
tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 156711380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).