ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate

C22H19F3N4O6 — CID 124836721

IUPACethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N4O6/c1-2-35-21(32)18-16(19(30)27-14-7-4-6-13(10-14)22(23,24)25)17(18)20(31)28-26-11-12-5-3-8-15(9-12)29(33)34/h3-11,16-18H,2H2,1H3,(H,27,30)(H,28,31)/b26-11+/t16-,17-,18+/m1/s1
InChIKeyHDWFUMKKMNGEDS-QVJCPBTBSA-N
MW492.41 g/mol
LogP3.13
Rot. Bonds8

About ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate

ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 124836721) has the molecular formula C22H19F3N4O6 and a molecular weight of 492.41 g/mol. Its IUPAC name is ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID124836721
Molecular FormulaC22H19F3N4O6
Molecular Weight492.41 g/mol
Exact Mass492.13
IUPAC Nameethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N4O6/c1-2-35-21(32)18-16(19(30)27-14-7-4-6-13(10-14)22(23,24)25)17(18)20(31)28-26-11-12-5-3-8-15(9-12)29(33)34/h3-11,16-18H,2H2,1H3,(H,27,30)(H,28,31)/b26-11+/t16-,17-,18+/m1/s1
InChIKeyHDWFUMKKMNGEDS-QVJCPBTBSA-N
XLogP3.13
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

ethyl (1S,2R,3S)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 37005292
ethyl (1S,2S,3S)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 37005286
ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202573
ethyl (1R,2R,3R)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202571
ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 51383619
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
CID 2726408
[(Z)-(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
CID 6054760
N-(4-ethoxyphenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 3528185
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088
1-(3-chlorophenyl)-3-[(3-nitrophenyl)methylideneamino]urea
CID 19168555
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3653365

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate (CID 124836721) is ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is HDWFUMKKMNGEDS-QVJCPBTBSA-N. The full InChI is InChI=1S/C22H19F3N4O6/c1-2-35-21(32)18-16(19(30)27-14-7-4-6-13(10-14)22(23,24)25)17(18)20(31)28-26-11-12-5-3-8-15(9-12)29(33)34/h3-11,16-18H,2H2,1H3,(H,27,30)(H,28,31)/b26-11+/t16-,17-,18+/m1/s1.
What are the key properties of ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 492.41 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 124836721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).