1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate

C16H24ClF2NO4 — CID 178027274

IUPAC1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1(CCCCl)C(=C(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClF2NO4/c1-5-23-13(21)16(8-6-9-17)11(12(18)19)7-10-20(16)14(22)24-15(2,3)4/h5-10H2,1-4H3
InChIKeyLNOAVPQSYPEXFN-UHFFFAOYSA-N
MW367.82 g/mol
LogP4.10
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate (PubChem CID 178027274) has the molecular formula C16H24ClF2NO4 and a molecular weight of 367.82 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
PubChem CID178027274
Molecular FormulaC16H24ClF2NO4
Molecular Weight367.82 g/mol
Exact Mass367.14
IUPAC Name1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1(CCCCl)C(=C(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClF2NO4/c1-5-23-13(21)16(8-6-9-17)11(12(18)19)7-10-20(16)14(22)24-15(2,3)4/h5-10H2,1-4H3
InChIKeyLNOAVPQSYPEXFN-UHFFFAOYSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-ethyl (2R)-2-methyl-3-methylidenepyrrolidine-1,2-dicarboxylate
CID 169131306
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
CID 126961989
1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 102352512
tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
CID 155892024
1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506301
1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
CID 170357054
tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
CID 124580118
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
tert-butyl (3Z)-2,2-dimethyl-3-propylidenepyrrolidine-1-carboxylate
CID 170117943
1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate
CID 102146438

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate (CID 178027274) is 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate is CCOC(=O)C1(CCCCl)C(=C(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
The InChIKey is LNOAVPQSYPEXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClF2NO4/c1-5-23-13(21)16(8-6-9-17)11(12(18)19)7-10-20(16)14(22)24-15(2,3)4/h5-10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate has a molecular weight of 367.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 178027274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).