methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate

C16H16ClFN2O7 — CID 110192650

IUPACmethyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C(=O)Nc1cc(C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C16H16ClFN2O7/c1-7(2)27-13(21)8-4-11(10(18)5-9(8)17)19-15(23)20-12(14(22)25-3)6-26-16(20)24/h4-5,7,12H,6H2,1-3H3,(H,19,23)
InChIKeyPXDLTFHLJAVUOO-UHFFFAOYSA-N
MW402.76 g/mol
LogP2.57
Rot. Bonds4

About methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate

methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 110192650) has the molecular formula C16H16ClFN2O7 and a molecular weight of 402.76 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID110192650
Molecular FormulaC16H16ClFN2O7
Molecular Weight402.76 g/mol
Exact Mass402.06
IUPAC Namemethyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C(=O)Nc1cc(C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C16H16ClFN2O7/c1-7(2)27-13(21)8-4-11(10(18)5-9(8)17)19-15(23)20-12(14(22)25-3)6-26-16(20)24/h4-5,7,12H,6H2,1-3H3,(H,19,23)
InChIKeyPXDLTFHLJAVUOO-UHFFFAOYSA-N
XLogP2.57
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate
CID 19972822
(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
CID 110192823
propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
CID 507314
propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate
CID 70510257
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 15589898
propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride
CID 110192874
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
propan-2-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]benzoate
CID 23050733
methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
CID 115868973
propan-2-yl 5-[(1S,7aR)-1-methyl-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazol-6-yl]-2-chloro-4-fluorobenzoate
CID 110192760

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 110192650) is methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate is COC(=O)C1COC(=O)N1C(=O)Nc1cc(C(=O)OC(C)C)c(Cl)cc1F.
What is the InChIKey of methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is PXDLTFHLJAVUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O7/c1-7(2)27-13(21)8-4-11(10(18)5-9(8)17)19-15(23)20-12(14(22)25-3)6-26-16(20)24/h4-5,7,12H,6H2,1-3H3,(H,19,23).
What are the key properties of methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate?
methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 402.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 110192650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).