dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate

C17H21NO4 — CID 86714162

IUPACdimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate
SMILESCOC(=O)C=CC(C(=O)OC)=C(C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-12(14-8-6-5-7-9-14)18-13(2)15(17(20)22-4)10-11-16(19)21-3/h5-12,18H,1-4H3/t12-/m0/s1
InChIKeyRKXSEEVYYYEYKI-LBPRGKRZSA-N
MW303.36 g/mol
LogP2.51
Rot. Bonds6

About dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate

dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate (PubChem CID 86714162) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate
PubChem CID86714162
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate
SMILESCOC(=O)C=CC(C(=O)OC)=C(C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-12(14-8-6-5-7-9-14)18-13(2)15(17(20)22-4)10-11-16(19)21-3/h5-12,18H,1-4H3/t12-/m0/s1
InChIKeyRKXSEEVYYYEYKI-LBPRGKRZSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate
CID 134872785
(2R)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10375743
(2S)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10330656
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
CID 134943373
dimethyl (E,4E)-4-[1-[(4-methylphenyl)methylamino]ethylidene]pent-2-enedioate
CID 6373817
methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
CID 102524757
(2S)-2-methoxy-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
CID 10378386
2-methoxy-N-[(1S)-1-phenylethyl]acetamide
CID 835320

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate?
The IUPAC name of dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate (CID 86714162) is dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate is COC(=O)C=CC(C(=O)OC)=C(C)N[C@@H](C)c1ccccc1.
What is the InChIKey of dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate?
The InChIKey is RKXSEEVYYYEYKI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(14-8-6-5-7-9-14)18-13(2)15(17(20)22-4)10-11-16(19)21-3/h5-12,18H,1-4H3/t12-/m0/s1.
What are the key properties of dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate?
dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate has a molecular weight of 303.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate is sourced from PubChem (CID 86714162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).