methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate

C18H22ClNO4 — CID 177403784

IUPACmethyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate
SMILESCOC(=O)/C(=C/C(OC(C)=O)c1ccc(Cl)cc1)CN1CCCC1
InChIInChI=1S/C18H22ClNO4/c1-13(21)24-17(14-5-7-16(19)8-6-14)11-15(18(22)23-2)12-20-9-3-4-10-20/h5-8,11,17H,3-4,9-10,12H2,1-2H3/b15-11+
InChIKeyZFBMIWLTIYVYEO-RVDMUPIBSA-N
MW351.83 g/mol
LogP3.14
Rot. Bonds6

About methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate

methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate (PubChem CID 177403784) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate
PubChem CID177403784
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Namemethyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate
SMILESCOC(=O)/C(=C/C(OC(C)=O)c1ccc(Cl)cc1)CN1CCCC1
InChIInChI=1S/C18H22ClNO4/c1-13(21)24-17(14-5-7-16(19)8-6-14)11-15(18(22)23-2)12-20-9-3-4-10-20/h5-8,11,17H,3-4,9-10,12H2,1-2H3/b15-11+
InChIKeyZFBMIWLTIYVYEO-RVDMUPIBSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(4-chlorophenyl)-2-(piperidin-1-ylmethyl)prop-2-enoate
CID 5476455
[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 164518744
1-(4-chlorophenyl)-1-pyrrolidin-1-ylpropan-2-one
CID 70539121
2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8904136
[1-(4-chlorophenyl)-2-nitropropyl] acetate
CID 11043413
4-chloro-N-[2,5-dimethoxy-4-[(2-piperidin-1-ylacetyl)amino]phenyl]benzamide
CID 3195251
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate?
The IUPAC name of methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate (CID 177403784) is methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate?
The canonical SMILES for methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate is COC(=O)/C(=C/C(OC(C)=O)c1ccc(Cl)cc1)CN1CCCC1.
What is the InChIKey of methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate?
The InChIKey is ZFBMIWLTIYVYEO-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-13(21)24-17(14-5-7-16(19)8-6-14)11-15(18(22)23-2)12-20-9-3-4-10-20/h5-8,11,17H,3-4,9-10,12H2,1-2H3/b15-11+.
What are the key properties of methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate?
methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate has a molecular weight of 351.83 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-acetyloxy-4-(4-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)but-2-enoate is sourced from PubChem (CID 177403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).