tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate

C34H49IN4O8 — CID 160801338

IUPACtert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate
SMILESCC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cccc(I)c1.COC(=O)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H24N2O4.C9H18N2O2.C8H7IO2/c1-17(2,3)23-16(21)19-10-8-18(9-11-19)14-7-5-6-13(12-14)15(20)22-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-8(10)6-3-2-4-7(9)5-6/h5-7,12H,8-11H2,1-4H3;10H,4-7H2,1-3H3;2-5H,1H3
InChIKeySDCMPRRYLJKLRY-UHFFFAOYSA-N
MW768.69 g/mol
LogP5.43
Rot. Bonds3

About tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate

tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate (PubChem CID 160801338) has the molecular formula C34H49IN4O8 and a molecular weight of 768.69 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate
PubChem CID160801338
Molecular FormulaC34H49IN4O8
Molecular Weight768.69 g/mol
Exact Mass768.26
IUPAC Nametert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate
SMILESCC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cccc(I)c1.COC(=O)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H24N2O4.C9H18N2O2.C8H7IO2/c1-17(2,3)23-16(21)19-10-8-18(9-11-19)14-7-5-6-13(12-14)15(20)22-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-8(10)6-3-2-4-7(9)5-6/h5-7,12H,8-11H2,1-4H3;10H,4-7H2,1-3H3;2-5H,1H3
InChIKeySDCMPRRYLJKLRY-UHFFFAOYSA-N
XLogP5.43
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.69
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
CID 159737493
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 3-iodobenzoate
CID 18386959
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159471683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate?
The IUPAC name of tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate (CID 160801338) is tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate.
What is the SMILES notation for tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate?
The canonical SMILES for tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate is CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cccc(I)c1.COC(=O)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate?
The InChIKey is SDCMPRRYLJKLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.C9H18N2O2.C8H7IO2/c1-17(2,3)23-16(21)19-10-8-18(9-11-19)14-7-5-6-13(12-14)15(20)22-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-8(10)6-3-2-4-7(9)5-6/h5-7,12H,8-11H2,1-4H3;10H,4-7H2,1-3H3;2-5H,1H3.
What are the key properties of tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate?
tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate has a molecular weight of 768.69 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate is sourced from PubChem (CID 160801338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).