tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

C32H41Cl3N4O7 — CID 161281509

IUPACtert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Cl)cc2Cl)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O3.C16H21ClN2O4/c1-16(2,3)23-15(22)20-8-6-19(7-9-20)13-5-4-11(14(18)21)10-12(13)17;1-16(2,3)23-15(22)19-8-6-18(7-9-19)13-5-4-11(14(20)21)10-12(13)17/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H,20,21)
InChIKeyVFDQCGZXDGKTAP-UHFFFAOYSA-N
MW700.06 g/mol
LogP6.87
Rot. Bonds4

About tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (PubChem CID 161281509) has the molecular formula C32H41Cl3N4O7 and a molecular weight of 700.06 g/mol. Its IUPAC name is tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
PubChem CID161281509
Molecular FormulaC32H41Cl3N4O7
Molecular Weight700.06 g/mol
Exact Mass698.20
IUPAC Nametert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Cl)cc2Cl)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O3.C16H21ClN2O4/c1-16(2,3)23-15(22)20-8-6-19(7-9-20)13-5-4-11(14(18)21)10-12(13)17;1-16(2,3)23-15(22)19-8-6-18(7-9-19)13-5-4-11(14(20)21)10-12(13)17/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H,20,21)
InChIKeyVFDQCGZXDGKTAP-UHFFFAOYSA-N
XLogP6.87
TPSA119.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.06
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174530999
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[2-fluoro-4-(4-oxopiperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 146551877
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (CID 161281509) is tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Cl)cc2Cl)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is VFDQCGZXDGKTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3.C16H21ClN2O4/c1-16(2,3)23-15(22)20-8-6-19(7-9-20)13-5-4-11(14(18)21)10-12(13)17;1-16(2,3)23-15(22)19-8-6-18(7-9-19)13-5-4-11(14(20)21)10-12(13)17/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 700.06 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 161281509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).