formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

C18H24N2O8S — CID 166599771

IUPACformic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1.O=CO
InChIInChI=1S/C17H22N2O6S.CH2O2/c1-26(23,24)15-4-2-13(3-5-15)17(22)19-7-12-6-18(9-16(20)21)8-14(19)11-25-10-12;2-1-3/h2-5,12,14H,6-11H2,1H3,(H,20,21);1H,(H,2,3)/t12-,14-;/m0./s1
InChIKeyQRWFYRCEUCRXOU-KYSPHBLOSA-N
MW428.46 g/mol
LogP-0.35
Rot. Bonds4

About formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 166599771) has the molecular formula C18H24N2O8S and a molecular weight of 428.46 g/mol. Its IUPAC name is formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Nameformic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID166599771
Molecular FormulaC18H24N2O8S
Molecular Weight428.46 g/mol
Exact Mass428.13
IUPAC Nameformic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1.O=CO
InChIInChI=1S/C17H22N2O6S.CH2O2/c1-26(23,24)15-4-2-13(3-5-15)17(22)19-7-12-6-18(9-16(20)21)8-14(19)11-25-10-12;2-1-3/h2-5,12,14H,6-11H2,1H3,(H,20,21);1H,(H,2,3)/t12-,14-;/m0./s1
InChIKeyQRWFYRCEUCRXOU-KYSPHBLOSA-N
XLogP-0.35
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 166599771) is formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is CS(=O)(=O)c1ccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1.O=CO.
What is the InChIKey of formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is QRWFYRCEUCRXOU-KYSPHBLOSA-N. The full InChI is InChI=1S/C17H22N2O6S.CH2O2/c1-26(23,24)15-4-2-13(3-5-15)17(22)19-7-12-6-18(9-16(20)21)8-14(19)11-25-10-12;2-1-3/h2-5,12,14H,6-11H2,1H3,(H,20,21);1H,(H,2,3)/t12-,14-;/m0./s1.
What are the key properties of formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 428.46 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 166599771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).