ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate

C18H23ClF2N2O4 — CID 86607131

IUPACethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(Cl)c(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)c1F
InChIInChI=1S/C18H23ClF2N2O4/c1-5-26-16(24)11-8-12(19)15(14(21)13(11)20)23-7-6-10(9-23)22-17(25)27-18(2,3)4/h8,10H,5-7,9H2,1-4H3,(H,22,25)
InChIKeyILCZUEOFLWBQFZ-UHFFFAOYSA-N
MW404.84 g/mol
LogP3.90
Rot. Bonds4

About ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate

ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate (PubChem CID 86607131) has the molecular formula C18H23ClF2N2O4 and a molecular weight of 404.84 g/mol. Its IUPAC name is ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
PubChem CID86607131
Molecular FormulaC18H23ClF2N2O4
Molecular Weight404.84 g/mol
Exact Mass404.13
IUPAC Nameethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(Cl)c(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)c1F
InChIInChI=1S/C18H23ClF2N2O4/c1-5-26-16(24)11-8-12(19)15(14(21)13(11)20)23-7-6-10(9-23)22-17(25)27-18(2,3)4/h8,10H,5-7,9H2,1-4H3,(H,22,25)
InChIKeyILCZUEOFLWBQFZ-UHFFFAOYSA-N
XLogP3.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702
benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 87680496
ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151426829
ethyl 1-cyclopropyl-7-fluoro-6-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
CID 10528474
ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
CID 126575594
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 139392588
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
CID 156760935
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10623834

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate (CID 86607131) is ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate is CCOC(=O)c1cc(Cl)c(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)c1F.
What is the InChIKey of ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
The InChIKey is ILCZUEOFLWBQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF2N2O4/c1-5-26-16(24)11-8-12(19)15(14(21)13(11)20)23-7-6-10(9-23)22-17(25)27-18(2,3)4/h8,10H,5-7,9H2,1-4H3,(H,22,25).
What are the key properties of ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate?
ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate has a molecular weight of 404.84 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 86607131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).