ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate

C21H31ClN2O4 — CID 143563421

IUPACethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate
SMILESC=C(OC(C)(C)C)N1CCN(C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1.CC
InChIInChI=1S/C19H25ClN2O4.C2H6/c1-13(26-19(2,3)4)21-10-11-22(16(12-21)18(24)25-5)17(23)14-6-8-15(20)9-7-14;1-2/h6-9,16H,1,10-12H2,2-5H3;1-2H3/t16-;/m1./s1
InChIKeyNUDYZZLGHKSFBT-PKLMIRHRSA-N
MW410.94 g/mol
LogP3.95
Rot. Bonds4

About ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate

ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate (PubChem CID 143563421) has the molecular formula C21H31ClN2O4 and a molecular weight of 410.94 g/mol. Its IUPAC name is ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate
PubChem CID143563421
Molecular FormulaC21H31ClN2O4
Molecular Weight410.94 g/mol
Exact Mass410.20
IUPAC Nameethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate
SMILESC=C(OC(C)(C)C)N1CCN(C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1.CC
InChIInChI=1S/C19H25ClN2O4.C2H6/c1-13(26-19(2,3)4)21-10-11-22(16(12-21)18(24)25-5)17(23)14-6-8-15(20)9-7-14;1-2/h6-9,16H,1,10-12H2,2-5H3;1-2H3/t16-;/m1./s1
InChIKeyNUDYZZLGHKSFBT-PKLMIRHRSA-N
XLogP3.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.94
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 66877051
(2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid;methyl (2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 157457193
1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11749365
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
CID 171493307
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
methyl 1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidine-3-carboxylate
CID 121322050
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
methyl 4-[4-(dimethylamino)benzoyl]-1-(2-methoxyacetyl)piperazine-2-carboxylate
CID 78441950
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
CID 58295133

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate?
The IUPAC name of ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate (CID 143563421) is ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate.
What is the SMILES notation for ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate?
The canonical SMILES for ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate is C=C(OC(C)(C)C)N1CCN(C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1.CC.
What is the InChIKey of ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate?
The InChIKey is NUDYZZLGHKSFBT-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H25ClN2O4.C2H6/c1-13(26-19(2,3)4)21-10-11-22(16(12-21)18(24)25-5)17(23)14-6-8-15(20)9-7-14;1-2/h6-9,16H,1,10-12H2,2-5H3;1-2H3/t16-;/m1./s1.
What are the key properties of ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate?
ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate has a molecular weight of 410.94 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate is sourced from PubChem (CID 143563421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).