methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

C18H21BrN2O6 — CID 169198955

IUPACmethyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)OCCO2
InChIInChI=1S/C18H21BrN2O6/c1-11(20-15(22)12-3-5-13(19)6-4-12)16(23)21-10-18(26-7-8-27-18)9-14(21)17(24)25-2/h3-6,11,14H,7-10H2,1-2H3,(H,20,22)/t11-,14-/m0/s1
InChIKeyGRRQHXGBAUFWJH-FZMZJTMJSA-N
MW441.28 g/mol
LogP1.08
Rot. Bonds4

About methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169198955) has the molecular formula C18H21BrN2O6 and a molecular weight of 441.28 g/mol. Its IUPAC name is methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169198955
Molecular FormulaC18H21BrN2O6
Molecular Weight441.28 g/mol
Exact Mass440.06
IUPAC Namemethyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)OCCO2
InChIInChI=1S/C18H21BrN2O6/c1-11(20-15(22)12-3-5-13(19)6-4-12)16(23)21-10-18(26-7-8-27-18)9-14(21)17(24)25-2/h3-6,11,14H,7-10H2,1-2H3,(H,20,22)/t11-,14-/m0/s1
InChIKeyGRRQHXGBAUFWJH-FZMZJTMJSA-N
XLogP1.08
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169198955) is methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)OCCO2.
What is the InChIKey of methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is GRRQHXGBAUFWJH-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H21BrN2O6/c1-11(20-15(22)12-3-5-13(19)6-4-12)16(23)21-10-18(26-7-8-27-18)9-14(21)17(24)25-2/h3-6,11,14H,7-10H2,1-2H3,(H,20,22)/t11-,14-/m0/s1.
What are the key properties of methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 441.28 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169198955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).