3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate

C21H23NO5 — CID 175111457

IUPAC3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCCC(C)NC(=O)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c1-3-16-9-11-18(12-10-16)19(23)26-14-13-15(2)22-21(25)27-20(24)17-7-5-4-6-8-17/h4-12,15H,3,13-14H2,1-2H3,(H,22,25)
InChIKeyKGVFVLUXKNIDAU-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.75
Rot. Bonds7

About 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate

3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate (PubChem CID 175111457) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate.

Molecular Properties

Compound Name3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate
PubChem CID175111457
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCCC(C)NC(=O)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c1-3-16-9-11-18(12-10-16)19(23)26-14-13-15(2)22-21(25)27-20(24)17-7-5-4-6-8-17/h4-12,15H,3,13-14H2,1-2H3,(H,22,25)
InChIKeyKGVFVLUXKNIDAU-UHFFFAOYSA-N
XLogP3.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-benzamidobutyl benzoate
CID 151154190
5-(benzoyloxycarbonylamino)hexanoic acid
CID 87308956
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
3-propan-2-yloxypentyl benzoate
CID 174507788
(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
CID 101027810
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505
4-methylheptyl benzoate
CID 163114376
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
4-bromopentyl benzoate
CID 11288720
14-methylpentadecyl benzoate
CID 141181298
3-oxobutyl benzoate
CID 10899468

Frequently Asked Questions

What is the IUPAC name of 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate?
The IUPAC name of 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate (CID 175111457) is 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate.
What is the SMILES notation for 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate?
The canonical SMILES for 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate is CCc1ccc(C(=O)OCCC(C)NC(=O)OC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate?
The InChIKey is KGVFVLUXKNIDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-16-9-11-18(12-10-16)19(23)26-14-13-15(2)22-21(25)27-20(24)17-7-5-4-6-8-17/h4-12,15H,3,13-14H2,1-2H3,(H,22,25).
What are the key properties of 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate?
3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate has a molecular weight of 369.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate is sourced from PubChem (CID 175111457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).