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

C18H26N2O7 — CID 154918187

IUPACformic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCOc1ccc(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1O.O=CO
InChIInChI=1S/C17H24N2O5.CH2O2/c1-23-16-3-2-12(4-15(16)20)6-19-7-13-5-18(9-17(21)22)8-14(19)11-24-10-13;2-1-3/h2-4,13-14,20H,5-11H2,1H3,(H,21,22);1H,(H,2,3)/t13-,14-;/m0./s1
InChIKeyFADRUXHECRGDMS-IODNYQNNSA-N
MW382.41 g/mol
LogP0.32
Rot. Bonds5

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

formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 154918187) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Nameformic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID154918187
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Nameformic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCOc1ccc(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1O.O=CO
InChIInChI=1S/C17H24N2O5.CH2O2/c1-23-16-3-2-12(4-15(16)20)6-19-7-13-5-18(9-17(21)22)8-14(19)11-24-10-13;2-1-3/h2-4,13-14,20H,5-11H2,1H3,(H,21,22);1H,(H,2,3)/t13-,14-;/m0./s1
InChIKeyFADRUXHECRGDMS-IODNYQNNSA-N
XLogP0.32
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,5S)-9-[[3-(carboxymethoxy)-4-methoxyphenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135088837
2-[(1S,5S)-9-[(2,3,4-trimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164696278
2-[(1S,5S)-9-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694212
2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135111210
2-[(1S,5S)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135092055
2-[(1S,5S)-9-[(2-chloro-5-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 157016652
2-[(1S,5S)-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165419406
formic acid;2-[(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 154918227
2-[(1S,5S)-9-(3-methoxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135114554
2-[1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 65067754
2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135091352
2-[(1S,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135110293

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 154918187) is formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-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-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is COc1ccc(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cc1O.O=CO.
What is the InChIKey of formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is FADRUXHECRGDMS-IODNYQNNSA-N. The full InChI is InChI=1S/C17H24N2O5.CH2O2/c1-23-16-3-2-12(4-15(16)20)6-19-7-13-5-18(9-17(21)22)8-14(19)11-24-10-13;2-1-3/h2-4,13-14,20H,5-11H2,1H3,(H,21,22);1H,(H,2,3)/t13-,14-;/m0./s1.
What are the key properties of formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 382.41 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 154918187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).