methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate

C18H27ClN4O4 — CID 90918166

IUPACmethyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCC[C@@H]1CN(c2ncc(C(=O)OC)nc2Cl)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN4O4/c1-7-12-10-22(11(2)9-23(12)17(25)27-18(3,4)5)15-14(19)21-13(8-20-15)16(24)26-6/h8,11-12H,7,9-10H2,1-6H3/t11-,12-/m1/s1
InChIKeyZNDXANPTJDZQNR-VXGBXAGGSA-N
MW398.89 g/mol
LogP3.14
Rot. Bonds3

About methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate

methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 90918166) has the molecular formula C18H27ClN4O4 and a molecular weight of 398.89 g/mol. Its IUPAC name is methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID90918166
Molecular FormulaC18H27ClN4O4
Molecular Weight398.89 g/mol
Exact Mass398.17
IUPAC Namemethyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCC[C@@H]1CN(c2ncc(C(=O)OC)nc2Cl)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN4O4/c1-7-12-10-22(11(2)9-23(12)17(25)27-18(3,4)5)15-14(19)21-13(8-20-15)16(24)26-6/h8,11-12H,7,9-10H2,1-6H3/t11-,12-/m1/s1
InChIKeyZNDXANPTJDZQNR-VXGBXAGGSA-N
XLogP3.14
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
CID 159208375
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558
tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178182430
tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 167248203
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl 4-cyclobutyl-2-ethyl-5-oxopiperazine-1-carboxylate
CID 67362605
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate
CID 175965542
tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 133499427

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate (CID 90918166) is methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate is CC[C@@H]1CN(c2ncc(C(=O)OC)nc2Cl)[C@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is ZNDXANPTJDZQNR-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H27ClN4O4/c1-7-12-10-22(11(2)9-23(12)17(25)27-18(3,4)5)15-14(19)21-13(8-20-15)16(24)26-6/h8,11-12H,7,9-10H2,1-6H3/t11-,12-/m1/s1.
What are the key properties of methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate?
methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 398.89 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 90918166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).