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

C18H30N4O5 — CID 154918227

IUPACformic 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
SMILESCCCn1ncc(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1C.O=CO
InChIInChI=1S/C17H28N4O3.CH2O2/c1-3-4-21-13(2)15(5-18-21)8-20-7-14-6-19(10-17(22)23)9-16(20)12-24-11-14;2-1-3/h5,14,16H,3-4,6-12H2,1-2H3,(H,22,23);1H,(H,2,3)/t14-,16-;/m0./s1
InChIKeySBOMHWZEXTXOTB-DMLYUBSXSA-N
MW382.46 g/mol
LogP0.52
Rot. Bonds6

About 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

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 (PubChem CID 154918227) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformic 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
PubChem CID154918227
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nameformic 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
SMILESCCCn1ncc(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1C.O=CO
InChIInChI=1S/C17H28N4O3.CH2O2/c1-3-4-21-13(2)15(5-18-21)8-20-7-14-6-19(10-17(22)23)9-16(20)12-24-11-14;2-1-3/h5,14,16H,3-4,6-12H2,1-2H3,(H,22,23);1H,(H,2,3)/t14-,16-;/m0./s1
InChIKeySBOMHWZEXTXOTB-DMLYUBSXSA-N
XLogP0.52
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1ncc(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1C.O=CO.
What is the InChIKey of 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?
The InChIKey is SBOMHWZEXTXOTB-DMLYUBSXSA-N. The full InChI is InChI=1S/C17H28N4O3.CH2O2/c1-3-4-21-13(2)15(5-18-21)8-20-7-14-6-19(10-17(22)23)9-16(20)12-24-11-14;2-1-3/h5,14,16H,3-4,6-12H2,1-2H3,(H,22,23);1H,(H,2,3)/t14-,16-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 382.46 g/mol, XLogP of 0.52, 6 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-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 154918227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).