4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid

C27H30Cl2N2O3 — CID 58352972

IUPAC4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
SMILESC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C27H30Cl2N2O3/c1-16(17-5-7-18(8-6-17)25(33)34)31-24(32)23(19-13-21(28)15-22(29)14-19)30-27(31)11-9-20(10-12-27)26(2,3)4/h5-8,13-16,20H,9-12H2,1-4H3,(H,33,34)/t16-,20?,27?/m1/s1
InChIKeyYPLBZMFNFNBSJW-XQYQJIMDSA-N
MW501.45 g/mol
LogP7.02
Rot. Bonds4

About 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid

4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid (PubChem CID 58352972) has the molecular formula C27H30Cl2N2O3 and a molecular weight of 501.45 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
PubChem CID58352972
Molecular FormulaC27H30Cl2N2O3
Molecular Weight501.45 g/mol
Exact Mass500.16
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
SMILESC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C27H30Cl2N2O3/c1-16(17-5-7-18(8-6-17)25(33)34)31-24(32)23(19-13-21(28)15-22(29)14-19)30-27(31)11-9-20(10-12-27)26(2,3)4/h5-8,13-16,20H,9-12H2,1-4H3,(H,33,34)/t16-,20?,27?/m1/s1
InChIKeyYPLBZMFNFNBSJW-XQYQJIMDSA-N
XLogP7.02
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid (CID 58352972) is 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid is C[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
The InChIKey is YPLBZMFNFNBSJW-XQYQJIMDSA-N. The full InChI is InChI=1S/C27H30Cl2N2O3/c1-16(17-5-7-18(8-6-17)25(33)34)31-24(32)23(19-13-21(28)15-22(29)14-19)30-27(31)11-9-20(10-12-27)26(2,3)4/h5-8,13-16,20H,9-12H2,1-4H3,(H,33,34)/t16-,20?,27?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid has a molecular weight of 501.45 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 58352972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).