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

C18H21F3N2O4 — CID 51383619

IUPACethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1C(=O)NC(C)C
InChIInChI=1S/C18H21F3N2O4/c1-4-27-17(26)14-12(15(24)22-9(2)3)13(14)16(25)23-11-7-5-6-10(8-11)18(19,20)21/h5-9,12-14H,4H2,1-3H3,(H,22,24)(H,23,25)/t12-,13-,14+/m1/s1
InChIKeyQOIQZYGDBSSSQD-MCIONIFRSA-N
MW386.37 g/mol
LogP2.59
Rot. Bonds6

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

ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 51383619) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID51383619
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Nameethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1C(=O)NC(C)C
InChIInChI=1S/C18H21F3N2O4/c1-4-27-17(26)14-12(15(24)22-9(2)3)13(14)16(25)23-11-7-5-6-10(8-11)18(19,20)21/h5-9,12-14H,4H2,1-3H3,(H,22,24)(H,23,25)/t12-,13-,14+/m1/s1
InChIKeyQOIQZYGDBSSSQD-MCIONIFRSA-N
XLogP2.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

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,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 (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 124836721
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833466
2,2-dimethyl-N-propan-2-yl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108957311
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
6-N-propan-2-yl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,6-dicarboxamide
CID 109093750
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8906928
ethyl 2-[[3-(trifluoromethyl)phenyl]carbamoyl]diazinane-1-carboxylate
CID 12721841

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate (CID 51383619) is ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1C(=O)NC(C)C.
What is the InChIKey of ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is QOIQZYGDBSSSQD-MCIONIFRSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-4-27-17(26)14-12(15(24)22-9(2)3)13(14)16(25)23-11-7-5-6-10(8-11)18(19,20)21/h5-9,12-14H,4H2,1-3H3,(H,22,24)(H,23,25)/t12-,13-,14+/m1/s1.
What are the key properties of ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate?
ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 386.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R)-2-(propan-2-ylcarbamoyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 51383619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).