7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C22H32N2O4 — CID 54564240

IUPAC7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CNNC(=O)Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H32N2O4/c25-21(14-16-8-4-3-5-9-16)24-23-15-18-17(19-12-13-20(18)28-19)10-6-1-2-7-11-22(26)27/h3-5,8-9,17-20,23H,1-2,6-7,10-15H2,(H,24,25)(H,26,27)/t17-,18-,19+,20-/m1/s1
InChIKeyZSRUPDJWRLNMPU-YSTOQKLRSA-N
MW388.51 g/mol
LogP3.07
Rot. Bonds12

About 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 54564240) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID54564240
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CNNC(=O)Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H32N2O4/c25-21(14-16-8-4-3-5-9-16)24-23-15-18-17(19-12-13-20(18)28-19)10-6-1-2-7-11-22(26)27/h3-5,8-9,17-20,23H,1-2,6-7,10-15H2,(H,24,25)(H,26,27)/t17-,18-,19+,20-/m1/s1
InChIKeyZSRUPDJWRLNMPU-YSTOQKLRSA-N
XLogP3.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57258347
7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54466610
7-[(1R,2R,3R,4S)-3-[[2-(phenylcarbamoyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid
CID 57128297
7-[(1R,2S,4R,5S,6R,7R)-7-[[2-[(2S)-2-amino-3-phenylpropanoyl]hydrazinyl]methyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]heptanoic acid
CID 88676131
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486639
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
CID 18598922
7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57134031
7-[(1S,2S,3S,4R)-3-[[[2-[hexanoyl(hydroxy)amino]acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 22837373
(Z)-7-[(1S,2R,4R)-3-[(benzylcarbamoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177409969
8-oxo-9-phenylnonanoic acid
CID 58119944

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 54564240) is 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CNNC(=O)Cc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is ZSRUPDJWRLNMPU-YSTOQKLRSA-N. The full InChI is InChI=1S/C22H32N2O4/c25-21(14-16-8-4-3-5-9-16)24-23-15-18-17(19-12-13-20(18)28-19)10-6-1-2-7-11-22(26)27/h3-5,8-9,17-20,23H,1-2,6-7,10-15H2,(H,24,25)(H,26,27)/t17-,18-,19+,20-/m1/s1.
What are the key properties of 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 388.51 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 54564240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).