(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C22H22F2N2O4 — CID 95658695

IUPAC(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F2N2O4/c23-17-7-6-16(12-18(17)24)20(27)26-19(21(28)29)14-30-22(26)8-10-25(11-9-22)13-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2,(H,28,29)/t19-/m0/s1
InChIKeyZYCWJMSVSSLVHY-IBGZPJMESA-N
MW416.42 g/mol
LogP2.88
Rot. Bonds4

About (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658695) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658695
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F2N2O4/c23-17-7-6-16(12-18(17)24)20(27)26-19(21(28)29)14-30-22(26)8-10-25(11-9-22)13-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2,(H,28,29)/t19-/m0/s1
InChIKeyZYCWJMSVSSLVHY-IBGZPJMESA-N
XLogP2.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658695) is (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZYCWJMSVSSLVHY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22F2N2O4/c23-17-7-6-16(12-18(17)24)20(27)26-19(21(28)29)14-30-22(26)8-10-25(11-9-22)13-15-4-2-1-3-5-15/h1-7,12,19H,8-11,13-14H2,(H,28,29)/t19-/m0/s1.
What are the key properties of (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 416.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).