2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid

C21H28N2O5 — CID 57236013

IUPAC2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
SMILESCCCOC(=O)NN=C[C@@H]1[C@H](CCc2cccc(CC(=O)O)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H28N2O5/c1-2-10-27-21(26)23-22-13-17-16(18-8-9-19(17)28-18)7-6-14-4-3-5-15(11-14)12-20(24)25/h3-5,11,13,16-19H,2,6-10,12H2,1H3,(H,23,26)(H,24,25)/t16-,17+,18-,19+/m0/s1
InChIKeyBTMMHVUJDNXJSO-ZSYWTGECSA-N
MW388.46 g/mol
LogP3.16
Rot. Bonds9

About 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid

2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid (PubChem CID 57236013) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
PubChem CID57236013
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
SMILESCCCOC(=O)NN=C[C@@H]1[C@H](CCc2cccc(CC(=O)O)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H28N2O5/c1-2-10-27-21(26)23-22-13-17-16(18-8-9-19(17)28-18)7-6-14-4-3-5-15(11-14)12-20(24)25/h3-5,11,13,16-19H,2,6-10,12H2,1H3,(H,23,26)(H,24,25)/t16-,17+,18-,19+/m0/s1
InChIKeyBTMMHVUJDNXJSO-ZSYWTGECSA-N
XLogP3.16
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;1-[[(1R,2R,3R,4R)-3-benzyl-7-oxabicyclo[2.2.1]heptan-2-yl]methylideneamino]-3-phenylurea
CID 70370182
7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 70411460
2-[3-[2-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598931
2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
CID 22843171
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
CID 18598922
4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514891
[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
CID 22843177
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598924
2-[3-(2-aminoethyl)phenyl]acetic acid
CID 18403500
2-[3-[[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598920
2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598925

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid (CID 57236013) is 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid is CCCOC(=O)NN=C[C@@H]1[C@H](CCc2cccc(CC(=O)O)c2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid?
The InChIKey is BTMMHVUJDNXJSO-ZSYWTGECSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-2-10-27-21(26)23-22-13-17-16(18-8-9-19(17)28-18)7-6-14-4-3-5-15(11-14)12-20(24)25/h3-5,11,13,16-19H,2,6-10,12H2,1H3,(H,23,26)(H,24,25)/t16-,17+,18-,19+/m0/s1.
What are the key properties of 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid?
2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid has a molecular weight of 388.46 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 57236013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).