propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate

C23H23F3N2O5 — CID 134009747

IUPACpropan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)C1CC1c1ccccc1C(F)(F)F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H23F3N2O5/c1-13(2)33-21(29)12-19(15-8-4-6-10-20(15)28(31)32)27-22(30)17-11-16(17)14-7-3-5-9-18(14)23(24,25)26/h3-10,13,16-17,19H,11-12H2,1-2H3,(H,27,30)
InChIKeyRGZRFQWYEWAMIZ-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.92
Rot. Bonds8

About propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate

propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate (PubChem CID 134009747) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate
PubChem CID134009747
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Namepropan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)C1CC1c1ccccc1C(F)(F)F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H23F3N2O5/c1-13(2)33-21(29)12-19(15-8-4-6-10-20(15)28(31)32)27-22(30)17-11-16(17)14-7-3-5-9-18(14)23(24,25)26/h3-10,13,16-17,19H,11-12H2,1-2H3,(H,27,30)
InChIKeyRGZRFQWYEWAMIZ-UHFFFAOYSA-N
XLogP4.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
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

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CID 43033972
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propan-2-yl 3-[[2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-3-phenylpropanoate
CID 134009754
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CID 55649560
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CID 99849440
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
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CID 55440151
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate (CID 134009747) is propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate is CC(C)OC(=O)CC(NC(=O)C1CC1c1ccccc1C(F)(F)F)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate?
The InChIKey is RGZRFQWYEWAMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-13(2)33-21(29)12-19(15-8-4-6-10-20(15)28(31)32)27-22(30)17-11-16(17)14-7-3-5-9-18(14)23(24,25)26/h3-10,13,16-17,19H,11-12H2,1-2H3,(H,27,30).
What are the key properties of propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate?
propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate has a molecular weight of 464.44 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate is sourced from PubChem (CID 134009747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).