ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate

C19H24FNO5 — CID 3764527

IUPACethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)NC(c1ccccc1F)C1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C19H24FNO5/c1-3-25-18(23)14-10-7-9-13(17(14)22)16(21-19(24)26-4-2)12-8-5-6-11-15(12)20/h5-6,8,11,13-14,16H,3-4,7,9-10H2,1-2H3,(H,21,24)
InChIKeyMKTXPYCFULNCIW-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.16
Rot. Bonds6

About ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate

ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 3764527) has the molecular formula C19H24FNO5 and a molecular weight of 365.40 g/mol. Its IUPAC name is ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
PubChem CID3764527
Molecular FormulaC19H24FNO5
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Nameethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)NC(c1ccccc1F)C1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C19H24FNO5/c1-3-25-18(23)14-10-7-9-13(17(14)22)16(21-19(24)26-4-2)12-8-5-6-11-15(12)20/h5-6,8,11,13-14,16H,3-4,7,9-10H2,1-2H3,(H,21,24)
InChIKeyMKTXPYCFULNCIW-UHFFFAOYSA-N
XLogP3.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate (CID 3764527) is ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)NC(c1ccccc1F)C1CCCC(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is MKTXPYCFULNCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO5/c1-3-25-18(23)14-10-7-9-13(17(14)22)16(21-19(24)26-4-2)12-8-5-6-11-15(12)20/h5-6,8,11,13-14,16H,3-4,7,9-10H2,1-2H3,(H,21,24).
What are the key properties of ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 365.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(ethoxycarbonylamino)-(2-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 3764527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).