2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride

C21H31Cl4N3O6 — CID 86643165

IUPAC2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride
SMILESCOc1coc(CN(C(=O)OCC(Cl)(Cl)Cl)C2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1=O.Cl
InChIInChI=1S/C21H30Cl3N3O6.ClH/c1-20(2,3)17(25)18(29)26-7-5-13(6-8-26)27(19(30)33-12-21(22,23)24)10-14-9-15(28)16(31-4)11-32-14;/h9,11,13,17H,5-8,10,12,25H2,1-4H3;1H/t17-;/m1./s1
InChIKeyNIGZRYLXPCTDIB-UNTBIKODSA-N
MW563.31 g/mol
LogP3.74
Rot. Bonds6

About 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride

2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride (PubChem CID 86643165) has the molecular formula C21H31Cl4N3O6 and a molecular weight of 563.31 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride
PubChem CID86643165
Molecular FormulaC21H31Cl4N3O6
Molecular Weight563.31 g/mol
Exact Mass561.10
IUPAC Name2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride
SMILESCOc1coc(CN(C(=O)OCC(Cl)(Cl)Cl)C2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1=O.Cl
InChIInChI=1S/C21H30Cl3N3O6.ClH/c1-20(2,3)17(25)18(29)26-7-5-13(6-8-26)27(19(30)33-12-21(22,23)24)10-14-9-15(28)16(31-4)11-32-14;/h9,11,13,17H,5-8,10,12,25H2,1-4H3;1H/t17-;/m1./s1
InChIKeyNIGZRYLXPCTDIB-UNTBIKODSA-N
XLogP3.74
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride?
The IUPAC name of 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride (CID 86643165) is 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride.
What is the SMILES notation for 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride?
The canonical SMILES for 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride is COc1coc(CN(C(=O)OCC(Cl)(Cl)Cl)C2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1=O.Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride?
The InChIKey is NIGZRYLXPCTDIB-UNTBIKODSA-N. The full InChI is InChI=1S/C21H30Cl3N3O6.ClH/c1-20(2,3)17(25)18(29)26-7-5-13(6-8-26)27(19(30)33-12-21(22,23)24)10-14-9-15(28)16(31-4)11-32-14;/h9,11,13,17H,5-8,10,12,25H2,1-4H3;1H/t17-;/m1./s1.
What are the key properties of 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride?
2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride has a molecular weight of 563.31 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride is sourced from PubChem (CID 86643165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).