tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine

C42H62Cl2N6O9 — CID 158284628

IUPACtert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine
SMILESC1COCCN1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2C(=O)N2CCOCC2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C21H30ClN3O4.C17H23ClN2O4.C4H9NO/c1-21(2,3)29-20(27)25-8-6-23(7-9-25)15-16-4-5-17(22)14-18(16)19(26)24-10-12-28-13-11-24;1-17(2,3)24-16(23)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)15(21)22;1-3-6-4-2-5-1/h4-5,14H,6-13,15H2,1-3H3;4-5,10H,6-9,11H2,1-3H3,(H,21,22);5H,1-4H2
InChIKeyGKPYSKLIVKXKSA-UHFFFAOYSA-N
MW865.90 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine

tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine (PubChem CID 158284628) has the molecular formula C42H62Cl2N6O9 and a molecular weight of 865.90 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine
PubChem CID158284628
Molecular FormulaC42H62Cl2N6O9
Molecular Weight865.90 g/mol
Exact Mass864.40
IUPAC Nametert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine
SMILESC1COCCN1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2C(=O)N2CCOCC2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C21H30ClN3O4.C17H23ClN2O4.C4H9NO/c1-21(2,3)29-20(27)25-8-6-23(7-9-25)15-16-4-5-17(22)14-18(16)19(26)24-10-12-28-13-11-24;1-17(2,3)24-16(23)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)15(21)22;1-3-6-4-2-5-1/h4-5,14H,6-13,15H2,1-3H3;4-5,10H,6-9,11H2,1-3H3,(H,21,22);5H,1-4H2
InChIKeyGKPYSKLIVKXKSA-UHFFFAOYSA-N
XLogP5.56
TPSA153.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.90
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine?
The IUPAC name of tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine (CID 158284628) is tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine.
What is the SMILES notation for tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine?
The canonical SMILES for tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine is C1COCCN1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2C(=O)N2CCOCC2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2C(=O)O)CC1.
What is the InChIKey of tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine?
The InChIKey is GKPYSKLIVKXKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4.C17H23ClN2O4.C4H9NO/c1-21(2,3)29-20(27)25-8-6-23(7-9-25)15-16-4-5-17(22)14-18(16)19(26)24-10-12-28-13-11-24;1-17(2,3)24-16(23)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)15(21)22;1-3-6-4-2-5-1/h4-5,14H,6-13,15H2,1-3H3;4-5,10H,6-9,11H2,1-3H3,(H,21,22);5H,1-4H2.
What are the key properties of tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine?
tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine has a molecular weight of 865.90 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine is sourced from PubChem (CID 158284628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).