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

C18H27N3O4 — CID 91264837

IUPACtert-butyl (2R)-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-/m1/s1
InChIKeyPDZGZCOCEDWIFG-CYBMUJFWSA-N
MW349.43 g/mol
LogP2.70
Rot. Bonds3

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

tert-butyl (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 91264837) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
PubChem CID91264837
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl (2R)-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-/m1/s1
InChIKeyPDZGZCOCEDWIFG-CYBMUJFWSA-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

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Related Compounds

3-(Pyridine-2-carbonyloxy)propyl 3,5,6-trimethylpyrazine-2-carboxylate
CID 168296372
[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487874
[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487881
Methyl 5-nitropicolinate
CID 12457882
Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
1-(tert-Butyl) 2-methyl 1H-pyrrole-1,2-dicarboxylate
CID 11241609
Methyl 5-aminopyridine-2-carboxylate
CID 12457877
Ethyl 5-aminopyridine-2-carboxylate
CID 13816714
Pyridine-2-carboxylic acid 2-oxo-2-(4-phenyl-piperazin-1-yl)-ethyl ester
CID 650384
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
2-tert-butyl 6-methyl 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2,6-dicarboxylate
CID 72207455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (CID 91264837) is tert-butyl (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-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 (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is PDZGZCOCEDWIFG-CYBMUJFWSA-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-/m1/s1.
What are the key properties of tert-butyl (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl (2R)-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 (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 91264837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).