4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate

C33H52ClN2O7- — CID 131723965

IUPAC4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CC(C2CCCCCCCC2)C(O)C1.O=C([O-])c1ccc(Cl)cc1
InChIInChI=1S/C26H48N2O5.C7H5ClO2/c1-25(2,3)32-23(30)27-16-13-17-28(24(31)33-26(4,5)6)19-22(29)21(18-27)20-14-11-9-7-8-10-12-15-20;8-6-3-1-5(2-4-6)7(9)10/h20-22,29H,7-19H2,1-6H3;1-4H,(H,9,10)/p-1
InChIKeySQGNPTWDCHQEPY-UHFFFAOYSA-M
MW624.24 g/mol
LogP6.30
Rot. Bonds2

About 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate

4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate (PubChem CID 131723965) has the molecular formula C33H52ClN2O7- and a molecular weight of 624.24 g/mol. Its IUPAC name is 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate.

Molecular Properties

Compound Name4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate
PubChem CID131723965
Molecular FormulaC33H52ClN2O7-
Molecular Weight624.24 g/mol
Exact Mass623.35
IUPAC Name4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CC(C2CCCCCCCC2)C(O)C1.O=C([O-])c1ccc(Cl)cc1
InChIInChI=1S/C26H48N2O5.C7H5ClO2/c1-25(2,3)32-23(30)27-16-13-17-28(24(31)33-26(4,5)6)19-22(29)21(18-27)20-14-11-9-7-8-10-12-15-20;8-6-3-1-5(2-4-6)7(9)10/h20-22,29H,7-19H2,1-6H3;1-4H,(H,9,10)/p-1
InChIKeySQGNPTWDCHQEPY-UHFFFAOYSA-M
XLogP6.30
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.24
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-(6-chloro-2,3-dihydro-1H-indol-2-yl)piperidine-1-carboxylate
CID 70223224
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CID 129133337
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate
CID 167461657
tert-butyl 3-amino-4-cyclohexylpiperidine-1-carboxylate
CID 84812486
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
benzoic acid;ditert-butyl 8-cyclononyl-7-hydroxy-7-methyl-1,5-diazonane-1,5-dicarboxylate
CID 18504737
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 4-(2-aminoethyl)-3-cyclopentylpiperidine-1-carboxylate
CID 84815717
tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 18504727

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate?
The IUPAC name of 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate (CID 131723965) is 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate.
What is the SMILES notation for 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate?
The canonical SMILES for 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CC(C2CCCCCCCC2)C(O)C1.O=C([O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate?
The InChIKey is SQGNPTWDCHQEPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H48N2O5.C7H5ClO2/c1-25(2,3)32-23(30)27-16-13-17-28(24(31)33-26(4,5)6)19-22(29)21(18-27)20-14-11-9-7-8-10-12-15-20;8-6-3-1-5(2-4-6)7(9)10/h20-22,29H,7-19H2,1-6H3;1-4H,(H,9,10)/p-1.
What are the key properties of 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate?
4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate has a molecular weight of 624.24 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoate;ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate is sourced from PubChem (CID 131723965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).