ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate

C19H26FNO6 — CID 135388569

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate
SMILESCCOC(=O)CCN(C(=O)OCc1ccccc1)C(CF)CC(=O)OCC
InChIInChI=1S/C19H26FNO6/c1-3-25-17(22)10-11-21(16(13-20)12-18(23)26-4-2)19(24)27-14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
InChIKeyCUHRZNFAZPJKEC-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.87
Rot. Bonds11

About ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate (PubChem CID 135388569) has the molecular formula C19H26FNO6 and a molecular weight of 383.42 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate
PubChem CID135388569
Molecular FormulaC19H26FNO6
Molecular Weight383.42 g/mol
Exact Mass383.17
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate
SMILESCCOC(=O)CCN(C(=O)OCc1ccccc1)C(CF)CC(=O)OCC
InChIInChI=1S/C19H26FNO6/c1-3-25-17(22)10-11-21(16(13-20)12-18(23)26-4-2)19(24)27-14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
InChIKeyCUHRZNFAZPJKEC-UHFFFAOYSA-N
XLogP2.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate (CID 135388569) is ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate is CCOC(=O)CCN(C(=O)OCc1ccccc1)C(CF)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate?
The InChIKey is CUHRZNFAZPJKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO6/c1-3-25-17(22)10-11-21(16(13-20)12-18(23)26-4-2)19(24)27-14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate has a molecular weight of 383.42 g/mol, XLogP of 2.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-phenylmethoxycarbonylamino]-4-fluorobutanoate is sourced from PubChem (CID 135388569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).