[2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

C22H27BrN2O8 — CID 66634362

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)OCC(=O)c1ccc(Br)cc1)OCCO2)C(C)C
InChIInChI=1S/C22H27BrN2O8/c1-13(2)18(24-21(29)30-3)19(27)25-12-22(32-8-9-33-22)10-16(25)20(28)31-11-17(26)14-4-6-15(23)7-5-14/h4-7,13,16,18H,8-12H2,1-3H3,(H,24,29)/t16?,18-/m0/s1
InChIKeyGANIPXNPYMENQJ-DAFXYXGESA-N
MW527.37 g/mol
LogP1.90
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 66634362) has the molecular formula C22H27BrN2O8 and a molecular weight of 527.37 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID66634362
Molecular FormulaC22H27BrN2O8
Molecular Weight527.37 g/mol
Exact Mass526.10
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)OCC(=O)c1ccc(Br)cc1)OCCO2)C(C)C
InChIInChI=1S/C22H27BrN2O8/c1-13(2)18(24-21(29)30-3)19(27)25-12-22(32-8-9-33-22)10-16(25)20(28)31-11-17(26)14-4-6-15(23)7-5-14/h4-7,13,16,18H,8-12H2,1-3H3,(H,24,29)/t16?,18-/m0/s1
InChIKeyGANIPXNPYMENQJ-DAFXYXGESA-N
XLogP1.90
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 66634362) is [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)OCC(=O)c1ccc(Br)cc1)OCCO2)C(C)C.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is GANIPXNPYMENQJ-DAFXYXGESA-N. The full InChI is InChI=1S/C22H27BrN2O8/c1-13(2)18(24-21(29)30-3)19(27)25-12-22(32-8-9-33-22)10-16(25)20(28)31-11-17(26)14-4-6-15(23)7-5-14/h4-7,13,16,18H,8-12H2,1-3H3,(H,24,29)/t16?,18-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 527.37 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 66634362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).