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

C15H16F3N3O4 — CID 7202573

IUPACethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)NN)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O4/c1-2-25-14(24)11-9(10(11)13(23)21-19)12(22)20-8-5-3-4-7(6-8)15(16,17)18/h3-6,9-11H,2,19H2,1H3,(H,20,22)(H,21,23)/t9-,10+,11+/m0/s1
InChIKeyDNIWNXWOSLJJSB-HBNTYKKESA-N
MW359.30 g/mol
LogP1.06
Rot. Bonds5

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

ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 7202573) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID7202573
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Nameethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)NN)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O4/c1-2-25-14(24)11-9(10(11)13(23)21-19)12(22)20-8-5-3-4-7(6-8)15(16,17)18/h3-6,9-11H,2,19H2,1H3,(H,20,22)(H,21,23)/t9-,10+,11+/m0/s1
InChIKeyDNIWNXWOSLJJSB-HBNTYKKESA-N
XLogP1.06
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 124836721
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 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
N-[3-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate (CID 7202573) is ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@H](C(=O)NN)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is DNIWNXWOSLJJSB-HBNTYKKESA-N. The full InChI is InChI=1S/C15H16F3N3O4/c1-2-25-14(24)11-9(10(11)13(23)21-19)12(22)20-8-5-3-4-7(6-8)15(16,17)18/h3-6,9-11H,2,19H2,1H3,(H,20,22)(H,21,23)/t9-,10+,11+/m0/s1.
What are the key properties of ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 359.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 7202573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).