1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate

C19H27ClN2O4 — CID 58295133

IUPAC1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
SMILESCOC(=O)N1CCN(C(=O)OC(C)(C)C)CCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O4/c1-19(2,3)26-17(23)21-11-5-6-16(14-7-9-15(20)10-8-14)22(13-12-21)18(24)25-4/h7-10,16H,5-6,11-13H2,1-4H3/t16-/m1/s1
InChIKeyFPLLONGBLCDXRH-MRXNPFEDSA-N
MW382.89 g/mol
LogP4.48
Rot. Bonds1

About 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate (PubChem CID 58295133) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
PubChem CID58295133
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
SMILESCOC(=O)N1CCN(C(=O)OC(C)(C)C)CCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O4/c1-19(2,3)26-17(23)21-11-5-6-16(14-7-9-15(20)10-8-14)22(13-12-21)18(24)25-4/h7-10,16H,5-6,11-13H2,1-4H3/t16-/m1/s1
InChIKeyFPLLONGBLCDXRH-MRXNPFEDSA-N
XLogP4.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
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tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
CID 123907803
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate (CID 58295133) is 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate is COC(=O)N1CCN(C(=O)OC(C)(C)C)CCC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate?
The InChIKey is FPLLONGBLCDXRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-19(2,3)26-17(23)21-11-5-6-16(14-7-9-15(20)10-8-14)22(13-12-21)18(24)25-4/h7-10,16H,5-6,11-13H2,1-4H3/t16-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate has a molecular weight of 382.89 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate is sourced from PubChem (CID 58295133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).