2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate

C18H18Cl3N5O10 — CID 11017247

IUPAC2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](c2[nH]nc(C#N)c2[N+](=O)[O-])N1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl3N5O10/c1-7(27)33-5-11-15(35-8(2)28)16(36-9(3)29)14(25(11)17(30)34-6-18(19,20)21)12-13(26(31)32)10(4-22)23-24-12/h11,14-16H,5-6H2,1-3H3,(H,23,24)/t11-,14+,15-,16+/m1/s1
InChIKeyGKNZSFMVYHTVLD-CAPXZKIUSA-N
MW570.73 g/mol
LogP1.85
Rot. Bonds7

About 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate

2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 11017247) has the molecular formula C18H18Cl3N5O10 and a molecular weight of 570.73 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID11017247
Molecular FormulaC18H18Cl3N5O10
Molecular Weight570.73 g/mol
Exact Mass569.01
IUPAC Name2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](c2[nH]nc(C#N)c2[N+](=O)[O-])N1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl3N5O10/c1-7(27)33-5-11-15(35-8(2)28)16(36-9(3)29)14(25(11)17(30)34-6-18(19,20)21)12-13(26(31)32)10(4-22)23-24-12/h11,14-16H,5-6H2,1-3H3,(H,23,24)/t11-,14+,15-,16+/m1/s1
InChIKeyGKNZSFMVYHTVLD-CAPXZKIUSA-N
XLogP1.85
TPSA204.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
CID 146157037
[(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate
CID 11531680
[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate
CID 14802449
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
CID 135578047
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 101345181
ethane;2,2,2-trichloroethyl acetate
CID 143703909
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate
CID 14631037
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[6-(4-cyano-2-nitroanilino)hexyl]piperidin-2-yl]methyl acetate
CID 121330441
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate
CID 134386732
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 156565687

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate (CID 11017247) is 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate is CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](c2[nH]nc(C#N)c2[N+](=O)[O-])N1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is GKNZSFMVYHTVLD-CAPXZKIUSA-N. The full InChI is InChI=1S/C18H18Cl3N5O10/c1-7(27)33-5-11-15(35-8(2)28)16(36-9(3)29)14(25(11)17(30)34-6-18(19,20)21)12-13(26(31)32)10(4-22)23-24-12/h11,14-16H,5-6H2,1-3H3,(H,23,24)/t11-,14+,15-,16+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate?
2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 570.73 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2R,3R,4S,5S)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(3-cyano-4-nitro-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11017247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).