(Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine

C22H25NO6 — CID 11711038

IUPAC(Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)OC(=O)/C=C\C(=O)O.C[C@H](N)c1ccccc1
InChIInChI=1S/C14H14O6.C8H11N/c1-9(20-14(17)5-4-13(15)16)6-10-2-3-11-12(7-10)19-8-18-11;1-7(9)8-5-3-2-4-6-8/h2-5,7,9H,6,8H2,1H3,(H,15,16);2-7H,9H2,1H3/b5-4-;/t9-;7-/m00/s1
InChIKeyOMLQEVDHNMSEOR-QHGVVEHWSA-N
MW399.44 g/mol
LogP3.24
Rot. Bonds6

About (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine

(Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine (PubChem CID 11711038) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name(Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine
PubChem CID11711038
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)OC(=O)/C=C\C(=O)O.C[C@H](N)c1ccccc1
InChIInChI=1S/C14H14O6.C8H11N/c1-9(20-14(17)5-4-13(15)16)6-10-2-3-11-12(7-10)19-8-18-11;1-7(9)8-5-3-2-4-6-8/h2-5,7,9H,6,8H2,1H3,(H,15,16);2-7H,9H2,1H3/b5-4-;/t9-;7-/m00/s1
InChIKeyOMLQEVDHNMSEOR-QHGVVEHWSA-N
XLogP3.24
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
CID 23250622
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal
CID 134961689
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-(2-nitro-1-phenylpropyl)hydroxylamine
CID 24795365

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine?
The IUPAC name of (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine (CID 11711038) is (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine.
What is the SMILES notation for (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine?
The canonical SMILES for (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine is C[C@@H](Cc1ccc2c(c1)OCO2)OC(=O)/C=C\C(=O)O.C[C@H](N)c1ccccc1.
What is the InChIKey of (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine?
The InChIKey is OMLQEVDHNMSEOR-QHGVVEHWSA-N. The full InChI is InChI=1S/C14H14O6.C8H11N/c1-9(20-14(17)5-4-13(15)16)6-10-2-3-11-12(7-10)19-8-18-11;1-7(9)8-5-3-2-4-6-8/h2-5,7,9H,6,8H2,1H3,(H,15,16);2-7H,9H2,1H3/b5-4-;/t9-;7-/m00/s1.
What are the key properties of (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine?
(Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine has a molecular weight of 399.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine is sourced from PubChem (CID 11711038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).