ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate

C15H15BrF2N2O4 — CID 131984225

IUPACethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(Br)c2)C1
InChIInChI=1S/C15H15BrF2N2O4/c1-2-24-15(23)14(22)20-4-3-8(7-20)13(21)19-9-5-10(16)12(18)11(17)6-9/h5-6,8H,2-4,7H2,1H3,(H,19,21)/t8-/m0/s1
InChIKeyBYKUIIRYQBSTEJ-QMMMGPOBSA-N
MW405.20 g/mol
LogP2.08
Rot. Bonds3

About ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate

ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate (PubChem CID 131984225) has the molecular formula C15H15BrF2N2O4 and a molecular weight of 405.20 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate
PubChem CID131984225
Molecular FormulaC15H15BrF2N2O4
Molecular Weight405.20 g/mol
Exact Mass404.02
IUPAC Nameethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(Br)c2)C1
InChIInChI=1S/C15H15BrF2N2O4/c1-2-24-15(23)14(22)20-4-3-8(7-20)13(21)19-9-5-10(16)12(18)11(17)6-9/h5-6,8H,2-4,7H2,1H3,(H,19,21)/t8-/m0/s1
InChIKeyBYKUIIRYQBSTEJ-QMMMGPOBSA-N
XLogP2.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide
CID 122513388
1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 122535382
N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 122513394
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801
(3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane
CID 161109072
(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269744
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
CID 159674800
ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate
CID 62068517
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 129208964
ethyl 3-[(2,3-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 60596637
1-acetyl-N-(3-bromo-5-methylphenyl)piperidine-4-carboxamide
CID 110671730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate (CID 131984225) is ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(Br)c2)C1.
What is the InChIKey of ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate?
The InChIKey is BYKUIIRYQBSTEJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15BrF2N2O4/c1-2-24-15(23)14(22)20-4-3-8(7-20)13(21)19-9-5-10(16)12(18)11(17)6-9/h5-6,8H,2-4,7H2,1H3,(H,19,21)/t8-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate?
ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate has a molecular weight of 405.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 131984225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).