carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid

C22H30Cl2N2O5 — CID 66939424

IUPACcarboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid
SMILESCC(C)(C)N1CC(c2cccc(Cl)c2Cl)CC[C@@](N(C(=O)O)C(=O)O)(C(C)(C)C)C1=O
InChIInChI=1S/C22H30Cl2N2O5/c1-20(2,3)22(26(18(28)29)19(30)31)11-10-13(12-25(17(22)27)21(4,5)6)14-8-7-9-15(23)16(14)24/h7-9,13H,10-12H2,1-6H3,(H,28,29)(H,30,31)/t13?,22-/m0/s1
InChIKeyZIHMOKHEABSPCY-OGDGHAERSA-N
MW473.40 g/mol
LogP5.94
Rot. Bonds2

About carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid

carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid (PubChem CID 66939424) has the molecular formula C22H30Cl2N2O5 and a molecular weight of 473.40 g/mol. Its IUPAC name is carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid
PubChem CID66939424
Molecular FormulaC22H30Cl2N2O5
Molecular Weight473.40 g/mol
Exact Mass472.15
IUPAC Namecarboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid
SMILESCC(C)(C)N1CC(c2cccc(Cl)c2Cl)CC[C@@](N(C(=O)O)C(=O)O)(C(C)(C)C)C1=O
InChIInChI=1S/C22H30Cl2N2O5/c1-20(2,3)22(26(18(28)29)19(30)31)11-10-13(12-25(17(22)27)21(4,5)6)14-8-7-9-15(23)16(14)24/h7-9,13H,10-12H2,1-6H3,(H,28,29)(H,30,31)/t13?,22-/m0/s1
InChIKeyZIHMOKHEABSPCY-OGDGHAERSA-N
XLogP5.94
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid?
The IUPAC name of carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid (CID 66939424) is carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid.
What is the SMILES notation for carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid?
The canonical SMILES for carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid is CC(C)(C)N1CC(c2cccc(Cl)c2Cl)CC[C@@](N(C(=O)O)C(=O)O)(C(C)(C)C)C1=O.
What is the InChIKey of carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid?
The InChIKey is ZIHMOKHEABSPCY-OGDGHAERSA-N. The full InChI is InChI=1S/C22H30Cl2N2O5/c1-20(2,3)22(26(18(28)29)19(30)31)11-10-13(12-25(17(22)27)21(4,5)6)14-8-7-9-15(23)16(14)24/h7-9,13H,10-12H2,1-6H3,(H,28,29)(H,30,31)/t13?,22-/m0/s1.
What are the key properties of carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid?
carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid has a molecular weight of 473.40 g/mol, XLogP of 5.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[(3R)-1,3-ditert-butyl-6-(2,3-dichlorophenyl)-2-oxoazepan-3-yl]carbamic acid is sourced from PubChem (CID 66939424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).