tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate

C21H27Cl2N3O4 — CID 123392006

IUPACtert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(NC(=O)C(C)(C)Oc2ccc(Cl)cc2Cl)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27Cl2N3O4/c1-19(2,3)30-18(28)26-11-9-21(24-6,10-12-26)25-17(27)20(4,5)29-16-8-7-14(22)13-15(16)23/h7-8,13H,9-12H2,1-5H3,(H,25,27)
InChIKeyFHGYJTBMLMCFGZ-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate

tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate (PubChem CID 123392006) has the molecular formula C21H27Cl2N3O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate
PubChem CID123392006
Molecular FormulaC21H27Cl2N3O4
Molecular Weight456.37 g/mol
Exact Mass455.14
IUPAC Nametert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(NC(=O)C(C)(C)Oc2ccc(Cl)cc2Cl)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27Cl2N3O4/c1-19(2,3)30-18(28)26-11-9-21(24-6,10-12-26)25-17(27)20(4,5)29-16-8-7-14(22)13-15(16)23/h7-8,13H,9-12H2,1-5H3,(H,25,27)
InChIKeyFHGYJTBMLMCFGZ-UHFFFAOYSA-N
XLogP4.91
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
2-(2,4-dichlorophenoxy)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 17376907
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-[[2-[(2,5-dichloro-3-pyridinyl)oxy]-2-methylpropanoyl]amino]piperidine-1-carboxylate
CID 88548340
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate
CID 71512172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate (CID 123392006) is tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate is [C-]#[N+]C1(NC(=O)C(C)(C)Oc2ccc(Cl)cc2Cl)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate?
The InChIKey is FHGYJTBMLMCFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4/c1-19(2,3)30-18(28)26-11-9-21(24-6,10-12-26)25-17(27)20(4,5)29-16-8-7-14(22)13-15(16)23/h7-8,13H,9-12H2,1-5H3,(H,25,27).
What are the key properties of tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate?
tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate has a molecular weight of 456.37 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-4-isocyanopiperidine-1-carboxylate is sourced from PubChem (CID 123392006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).