methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate

C16H15Cl2N3O3 — CID 155807315

IUPACmethyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1/CCC(C(=O)NCc2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C16H15Cl2N3O3/c1-24-16(23)11(7-19)13-4-5-14(21-13)15(22)20-8-9-2-3-10(17)6-12(9)18/h2-3,6,14,21H,4-5,8H2,1H3,(H,20,22)/b13-11-
InChIKeyCBYIUFUPHOWNDX-QBFSEMIESA-N
MW368.22 g/mol
LogP2.31
Rot. Bonds4

About methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate

methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate (PubChem CID 155807315) has the molecular formula C16H15Cl2N3O3 and a molecular weight of 368.22 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate
PubChem CID155807315
Molecular FormulaC16H15Cl2N3O3
Molecular Weight368.22 g/mol
Exact Mass367.05
IUPAC Namemethyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate
SMILESCOC(=O)/C(C#N)=C1/CCC(C(=O)NCc2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C16H15Cl2N3O3/c1-24-16(23)11(7-19)13-4-5-14(21-13)15(22)20-8-9-2-3-10(17)6-12(9)18/h2-3,6,14,21H,4-5,8H2,1H3,(H,20,22)/b13-11-
InChIKeyCBYIUFUPHOWNDX-QBFSEMIESA-N
XLogP2.31
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 132530671
N-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119263497
N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119263502
N-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 126060422
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 126363982
(3R)-N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 94705337
N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119263512
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
N-[(2,4-dichlorophenyl)methyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide
CID 44591952
(2S)-1-N,2-N-bis[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxamide
CID 139551537
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 44591948
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate (CID 155807315) is methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate is COC(=O)/C(C#N)=C1/CCC(C(=O)NCc2ccc(Cl)cc2Cl)N1.
What is the InChIKey of methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate?
The InChIKey is CBYIUFUPHOWNDX-QBFSEMIESA-N. The full InChI is InChI=1S/C16H15Cl2N3O3/c1-24-16(23)11(7-19)13-4-5-14(21-13)15(22)20-8-9-2-3-10(17)6-12(9)18/h2-3,6,14,21H,4-5,8H2,1H3,(H,20,22)/b13-11-.
What are the key properties of methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate?
methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate has a molecular weight of 368.22 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidin-2-ylidene]acetate is sourced from PubChem (CID 155807315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).