tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate

C17H28N4O2 — CID 10448702

IUPACtert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N4O2/c1-13(2)19-14-7-6-8-18-15(14)20-9-11-21(12-10-20)16(22)23-17(3,4)5/h6-8,13,19H,9-12H2,1-5H3
InChIKeyNMRYJHUUNFUCSW-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 10448702) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID10448702
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H28N4O2/c1-13(2)19-14-7-6-8-18-15(14)20-9-11-21(12-10-20)16(22)23-17(3,4)5/h6-8,13,19H,9-12H2,1-5H3
InChIKeyNMRYJHUUNFUCSW-UHFFFAOYSA-N
XLogP2.96
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate (CID 10448702) is tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate is CC(C)Nc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NMRYJHUUNFUCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13(2)19-14-7-6-8-18-15(14)20-9-11-21(12-10-20)16(22)23-17(3,4)5/h6-8,13,19H,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 10448702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).