tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate

C18H27N3O4 — CID 59432837

IUPACtert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-6-13-12-20(9-10-21(13)17(23)25-18(2,3)4)14-7-8-15(19-11-14)16(22)24-5/h7-8,11,13H,6,9-10,12H2,1-5H3/t13-/m0/s1
InChIKeyPDZGZCOCEDWIFG-ZDUSSCGKSA-N
MW349.43 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate

tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 59432837) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
PubChem CID59432837
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-6-13-12-20(9-10-21(13)17(23)25-18(2,3)4)14-7-8-15(19-11-14)16(22)24-5/h7-8,11,13H,6,9-10,12H2,1-5H3/t13-/m0/s1
InChIKeyPDZGZCOCEDWIFG-ZDUSSCGKSA-N
XLogP2.70
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (CID 59432837) is tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is PDZGZCOCEDWIFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-6-13-12-20(9-10-21(13)17(23)25-18(2,3)4)14-7-8-15(19-11-14)16(22)24-5/h7-8,11,13H,6,9-10,12H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 59432837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).