oxolan-3-yl 3-(3-aminophenyl)propanoate

C13H17NO3 — CID 80700797

IUPACoxolan-3-yl 3-(3-aminophenyl)propanoate
SMILESNc1cccc(CCC(=O)OC2CCOC2)c1
InChIInChI=1S/C13H17NO3/c14-11-3-1-2-10(8-11)4-5-13(15)17-12-6-7-16-9-12/h1-3,8,12H,4-7,9,14H2
InChIKeyDIHVMSQKGPGIQX-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.53
Rot. Bonds4

About oxolan-3-yl 3-(3-aminophenyl)propanoate

oxolan-3-yl 3-(3-aminophenyl)propanoate (PubChem CID 80700797) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is oxolan-3-yl 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Nameoxolan-3-yl 3-(3-aminophenyl)propanoate
PubChem CID80700797
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameoxolan-3-yl 3-(3-aminophenyl)propanoate
SMILESNc1cccc(CCC(=O)OC2CCOC2)c1
InChIInChI=1S/C13H17NO3/c14-11-3-1-2-10(8-11)4-5-13(15)17-12-6-7-16-9-12/h1-3,8,12H,4-7,9,14H2
InChIKeyDIHVMSQKGPGIQX-UHFFFAOYSA-N
XLogP1.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate
CID 80701584
3-(3-aminophenyl)-N-methyl-N-(oxolan-3-yl)propanamide
CID 82740888
oxolan-3-yl 3-(5-chlorothiophen-2-yl)propanoate
CID 56803396
3-(3-aminophenyl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 93112029
(5-methyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate
CID 103137050
2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
cycloheptyl 2-(3-aminophenyl)acetate
CID 62499374
[3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate
CID 175573902
[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
[(3R)-oxolan-3-yl] 2-naphthalen-2-ylacetate
CID 95760140
(5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate
CID 116523265
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695406

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 3-(3-aminophenyl)propanoate?
The IUPAC name of oxolan-3-yl 3-(3-aminophenyl)propanoate (CID 80700797) is oxolan-3-yl 3-(3-aminophenyl)propanoate.
What is the SMILES notation for oxolan-3-yl 3-(3-aminophenyl)propanoate?
The canonical SMILES for oxolan-3-yl 3-(3-aminophenyl)propanoate is Nc1cccc(CCC(=O)OC2CCOC2)c1.
What is the InChIKey of oxolan-3-yl 3-(3-aminophenyl)propanoate?
The InChIKey is DIHVMSQKGPGIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-11-3-1-2-10(8-11)4-5-13(15)17-12-6-7-16-9-12/h1-3,8,12H,4-7,9,14H2.
What are the key properties of oxolan-3-yl 3-(3-aminophenyl)propanoate?
oxolan-3-yl 3-(3-aminophenyl)propanoate has a molecular weight of 235.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80700797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).