[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C22H26N2O3 — CID 8699528

IUPAC[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C22H26N2O3/c1-15-14-18(16(2)24(15)20-11-12-20)10-13-21(25)27-17(3)22(26)23(4)19-8-6-5-7-9-19/h5-10,13-14,17,20H,11-12H2,1-4H3/b13-10+/t17-/m0/s1
InChIKeyRYXCHIKVCWANEB-RTGRKSDTSA-N
MW366.46 g/mol
LogP4.05
Rot. Bonds6

About [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8699528) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID8699528
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C22H26N2O3/c1-15-14-18(16(2)24(15)20-11-12-20)10-13-21(25)27-17(3)22(26)23(4)19-8-6-5-7-9-19/h5-10,13-14,17,20H,11-12H2,1-4H3/b13-10+/t17-/m0/s1
InChIKeyRYXCHIKVCWANEB-RTGRKSDTSA-N
XLogP4.05
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699723
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308234
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699046
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476821
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308168
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874007
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308176
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308232
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308241
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308245

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 8699528) is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)c(C)n1C1CC1.
What is the InChIKey of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is RYXCHIKVCWANEB-RTGRKSDTSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-14-18(16(2)24(15)20-11-12-20)10-13-21(25)27-17(3)22(26)23(4)19-8-6-5-7-9-19/h5-10,13-14,17,20H,11-12H2,1-4H3/b13-10+/t17-/m0/s1.
What are the key properties of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 366.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8699528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).