methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate

C15H21Cl2NO5 — CID 3742392

IUPACmethyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate
SMILESC=CCC1(Cl)C(=O)C(Cl)=C(NCCCC(=O)OC)C1(OC)OC
InChIInChI=1S/C15H21Cl2NO5/c1-5-8-14(17)13(20)11(16)12(15(14,22-3)23-4)18-9-6-7-10(19)21-2/h5,18H,1,6-9H2,2-4H3
InChIKeyCUXOALBLUZGGKR-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.11
Rot. Bonds9

About methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate

methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate (PubChem CID 3742392) has the molecular formula C15H21Cl2NO5 and a molecular weight of 366.24 g/mol. Its IUPAC name is methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate
PubChem CID3742392
Molecular FormulaC15H21Cl2NO5
Molecular Weight366.24 g/mol
Exact Mass365.08
IUPAC Namemethyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate
SMILESC=CCC1(Cl)C(=O)C(Cl)=C(NCCCC(=O)OC)C1(OC)OC
InChIInChI=1S/C15H21Cl2NO5/c1-5-8-14(17)13(20)11(16)12(15(14,22-3)23-4)18-9-6-7-10(19)21-2/h5,18H,1,6-9H2,2-4H3
InChIKeyCUXOALBLUZGGKR-UHFFFAOYSA-N
XLogP2.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
methyl (5E)-undeca-5,10-dienoate
CID 102118350
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate?
The IUPAC name of methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate (CID 3742392) is methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate is C=CCC1(Cl)C(=O)C(Cl)=C(NCCCC(=O)OC)C1(OC)OC.
What is the InChIKey of methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate?
The InChIKey is CUXOALBLUZGGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO5/c1-5-8-14(17)13(20)11(16)12(15(14,22-3)23-4)18-9-6-7-10(19)21-2/h5,18H,1,6-9H2,2-4H3.
What are the key properties of methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate?
methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate has a molecular weight of 366.24 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate is sourced from PubChem (CID 3742392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).