(E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate

C15H16NO3- — CID 7036845

IUPAC(E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate
SMILESC[C@H](C1CC1)N(C(=O)/C=C/C(=O)[O-])c1ccccc1
InChIInChI=1S/C15H17NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,9-12H,7-8H2,1H3,(H,18,19)/p-1/b10-9+/t11-/m1/s1
InChIKeyRPECSVKALSYQJI-PBQZMEPESA-M
MW258.30 g/mol
LogP1.12
Rot. Bonds5

About (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate

(E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate (PubChem CID 7036845) has the molecular formula C15H16NO3- and a molecular weight of 258.30 g/mol. Its IUPAC name is (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate
PubChem CID7036845
Molecular FormulaC15H16NO3-
Molecular Weight258.30 g/mol
Exact Mass258.11
IUPAC Name(E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate
SMILESC[C@H](C1CC1)N(C(=O)/C=C/C(=O)[O-])c1ccccc1
InChIInChI=1S/C15H17NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,9-12H,7-8H2,1H3,(H,18,19)/p-1/b10-9+/t11-/m1/s1
InChIKeyRPECSVKALSYQJI-PBQZMEPESA-M
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-cyclopropylethyl]-N-phenylacetamide
CID 6950629
N-[(1S)-1-cyclopropylethyl]-N-phenylbenzamide
CID 6923930
2-[[(1S)-1-cyclopropylethyl]-phenylcarbamoyl]benzoic acid
CID 42108646
N-[(1S)-1-cyclopropylethyl]-4-methyl-N-phenylbenzamide
CID 6923903
N-(1-cyclopropylethyl)-2-nitro-N-phenylbenzamide
CID 4522146
N-(1-cyclopropylethyl)-N-methylaniline
CID 134851823
1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea
CID 786334
3-[1-cyclopropylethyl(methyl)amino]benzoic acid
CID 102822708
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
N'-benzoyl-N'-(1-cyclopropylethyl)benzohydrazide;N'-benzoyl-N'-(2,4-dimethylpentan-3-yl)benzohydrazide
CID 160984605
2-[[cyclopropyl(phenyl)methyl]amino]-N-phenyl-N-propan-2-ylacetamide
CID 112806598
N-[(1R)-1-cyclopropylethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 8855715

Frequently Asked Questions

What is the IUPAC name of (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate?
The IUPAC name of (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate (CID 7036845) is (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate is C[C@H](C1CC1)N(C(=O)/C=C/C(=O)[O-])c1ccccc1.
What is the InChIKey of (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate?
The InChIKey is RPECSVKALSYQJI-PBQZMEPESA-M. The full InChI is InChI=1S/C15H17NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,9-12H,7-8H2,1H3,(H,18,19)/p-1/b10-9+/t11-/m1/s1.
What are the key properties of (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate?
(E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate has a molecular weight of 258.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(N-[(1R)-1-cyclopropylethyl]anilino)-4-oxobut-2-enoate is sourced from PubChem (CID 7036845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).