[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

C15H16N2O5 — CID 8760464

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)NC1CC1
InChIInChI=1S/C15H16N2O5/c1-10(15(19)16-12-6-7-12)22-14(18)8-5-11-3-2-4-13(9-11)17(20)21/h2-5,8-10,12H,6-7H2,1H3,(H,16,19)/b8-5+/t10-/m1/s1
InChIKeyISXBEMPLXJMPAJ-VHODGJRUSA-N
MW304.30 g/mol
LogP1.82
Rot. Bonds6

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 8760464) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID8760464
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)NC1CC1
InChIInChI=1S/C15H16N2O5/c1-10(15(19)16-12-6-7-12)22-14(18)8-5-11-3-2-4-13(9-11)17(20)21/h2-5,8-10,12H,6-7H2,1H3,(H,16,19)/b8-5+/t10-/m1/s1
InChIKeyISXBEMPLXJMPAJ-VHODGJRUSA-N
XLogP1.82
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812213
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760379
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709666
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760472
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709664
[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 47592170
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 46658393
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5077651
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955761
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 8760464) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)NC1CC1.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is ISXBEMPLXJMPAJ-VHODGJRUSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-10(15(19)16-12-6-7-12)22-14(18)8-5-11-3-2-4-13(9-11)17(20)21/h2-5,8-10,12H,6-7H2,1H3,(H,16,19)/b8-5+/t10-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 304.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8760464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).