(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid

C15H22F2N2O5 — CID 58313144

IUPAC(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)O)CC(F)(F)C2)C(C)C
InChIInChI=1S/C15H22F2N2O5/c1-8(2)10(18-13(23)24-3)11(20)19-7-14(4-9(19)12(21)22)5-15(16,17)6-14/h8-10H,4-7H2,1-3H3,(H,18,23)(H,21,22)/t9-,10-/m0/s1
InChIKeyUFIPWWYADCGJHH-UWVGGRQHSA-N
MW348.35 g/mol
LogP1.47
Rot. Bonds4

About (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid

(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid (PubChem CID 58313144) has the molecular formula C15H22F2N2O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid.

Molecular Properties

Compound Name(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid
PubChem CID58313144
Molecular FormulaC15H22F2N2O5
Molecular Weight348.35 g/mol
Exact Mass348.15
IUPAC Name(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)O)CC(F)(F)C2)C(C)C
InChIInChI=1S/C15H22F2N2O5/c1-8(2)10(18-13(23)24-3)11(20)19-7-14(4-9(19)12(21)22)5-15(16,17)6-14/h8-10H,4-7H2,1-3H3,(H,18,23)(H,21,22)/t9-,10-/m0/s1
InChIKeyUFIPWWYADCGJHH-UWVGGRQHSA-N
XLogP1.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid?
The IUPAC name of (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid (CID 58313144) is (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid.
What is the SMILES notation for (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid?
The canonical SMILES for (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)O)CC(F)(F)C2)C(C)C.
What is the InChIKey of (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid?
The InChIKey is UFIPWWYADCGJHH-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H22F2N2O5/c1-8(2)10(18-13(23)24-3)11(20)19-7-14(4-9(19)12(21)22)5-15(16,17)6-14/h8-10H,4-7H2,1-3H3,(H,18,23)(H,21,22)/t9-,10-/m0/s1.
What are the key properties of (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid?
(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid is sourced from PubChem (CID 58313144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).