methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate

C19H25Cl2NO4 — CID 91820901

IUPACmethyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(C)(C)Oc1ccc(C2CC2(Cl)Cl)cc1)C(C)C
InChIInChI=1S/C19H25Cl2NO4/c1-11(2)15(16(23)25-5)22-17(24)18(3,4)26-13-8-6-12(7-9-13)14-10-19(14,20)21/h6-9,11,14-15H,10H2,1-5H3,(H,22,24)
InChIKeyUQMYCQOKWIYTOK-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.82
Rot. Bonds7

About methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate

methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate (PubChem CID 91820901) has the molecular formula C19H25Cl2NO4 and a molecular weight of 402.32 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate
PubChem CID91820901
Molecular FormulaC19H25Cl2NO4
Molecular Weight402.32 g/mol
Exact Mass401.12
IUPAC Namemethyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(C)(C)Oc1ccc(C2CC2(Cl)Cl)cc1)C(C)C
InChIInChI=1S/C19H25Cl2NO4/c1-11(2)15(16(23)25-5)22-17(24)18(3,4)26-13-8-6-12(7-9-13)14-10-19(14,20)21/h6-9,11,14-15H,10H2,1-5H3,(H,22,24)
InChIKeyUQMYCQOKWIYTOK-UHFFFAOYSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-prop-2-enylpropanamide
CID 95389332
3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid
CID 11068377
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 96557259
N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide
CID 97263905
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
CID 130191196
methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 123781162
2-(3,4-dihydroxyphenyl)ethyl 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
CID 141447370
methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
CID 138977402
carbonochloridic acid;1-(2,2-dichlorocyclopropyl)-4-ethoxybenzene
CID 88752669
1,4-bis(2,2-dichlorocyclopropyl)benzene
CID 15253917
methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate
CID 42645188
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate (CID 91820901) is methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C(C)(C)Oc1ccc(C2CC2(Cl)Cl)cc1)C(C)C.
What is the InChIKey of methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate?
The InChIKey is UQMYCQOKWIYTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2NO4/c1-11(2)15(16(23)25-5)22-17(24)18(3,4)26-13-8-6-12(7-9-13)14-10-19(14,20)21/h6-9,11,14-15H,10H2,1-5H3,(H,22,24).
What are the key properties of methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate?
methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate has a molecular weight of 402.32 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91820901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).