ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate

C16H19ClN2O5 — CID 21250478

IUPACethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate
SMILESCCOC(=O)CC(C(=O)N1CCCC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN2O5/c1-2-24-15(20)10-13(16(21)18-7-3-4-8-18)12-6-5-11(17)9-14(12)19(22)23/h5-6,9,13H,2-4,7-8,10H2,1H3
InChIKeyMPDOOYUTKHBYRZ-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.91
Rot. Bonds6

About ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate

ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate (PubChem CID 21250478) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate
PubChem CID21250478
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Nameethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate
SMILESCCOC(=O)CC(C(=O)N1CCCC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN2O5/c1-2-24-15(20)10-13(16(21)18-7-3-4-8-18)12-6-5-11(17)9-14(12)19(22)23/h5-6,9,13H,2-4,7-8,10H2,1H3
InChIKeyMPDOOYUTKHBYRZ-UHFFFAOYSA-N
XLogP2.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one
CID 129100096
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297
ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
CID 62102439
4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899617
ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931566
ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate
CID 54064790
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate?
The IUPAC name of ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate (CID 21250478) is ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate is CCOC(=O)CC(C(=O)N1CCCC1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate?
The InChIKey is MPDOOYUTKHBYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-2-24-15(20)10-13(16(21)18-7-3-4-8-18)12-6-5-11(17)9-14(12)19(22)23/h5-6,9,13H,2-4,7-8,10H2,1H3.
What are the key properties of ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate?
ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate has a molecular weight of 354.79 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-nitrophenyl)-4-oxo-4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 21250478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).