ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate

C19H25NO4 — CID 138966865

IUPACethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1C([C@H]2COC(C)(C)O2)N1Cc1ccccc1
InChIInChI=1S/C19H25NO4/c1-4-22-17(21)11-10-15-18(16-13-23-19(2,3)24-16)20(15)12-14-8-6-5-7-9-14/h5-11,15-16,18H,4,12-13H2,1-3H3/b11-10+/t15?,16-,18?,20?/m1/s1
InChIKeyLEIMIGWJHBRFQU-RWAGUVQNSA-N
MW331.41 g/mol
LogP2.51
Rot. Bonds6

About ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate

ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate (PubChem CID 138966865) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
PubChem CID138966865
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1C([C@H]2COC(C)(C)O2)N1Cc1ccccc1
InChIInChI=1S/C19H25NO4/c1-4-22-17(21)11-10-15-18(16-13-23-19(2,3)24-16)20(15)12-14-8-6-5-7-9-14/h5-11,15-16,18H,4,12-13H2,1-3H3/b11-10+/t15?,16-,18?,20?/m1/s1
InChIKeyLEIMIGWJHBRFQU-RWAGUVQNSA-N
XLogP2.51
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
CID 11478530
benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate
CID 100995054
tert-butyl 1-benzyl-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylpyrrolidine-3-carboxylate
CID 101156549
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526
methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate
CID 10735265

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate (CID 138966865) is ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate is CCOC(=O)/C=C/C1C([C@H]2COC(C)(C)O2)N1Cc1ccccc1.
What is the InChIKey of ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate?
The InChIKey is LEIMIGWJHBRFQU-RWAGUVQNSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-22-17(21)11-10-15-18(16-13-23-19(2,3)24-16)20(15)12-14-8-6-5-7-9-14/h5-11,15-16,18H,4,12-13H2,1-3H3/b11-10+/t15?,16-,18?,20?/m1/s1.
What are the key properties of ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate?
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate has a molecular weight of 331.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 138966865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).