tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate

C24H35ClN2O5S — CID 86611839

IUPACtert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate
SMILESCOC(OC)C(=O)C(Cc1ccccc1Cl)=C(SC)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H35ClN2O5S/c1-24(2,3)32-23(29)26-17-11-9-13-27(15-17)21(33-6)18(20(28)22(30-4)31-5)14-16-10-7-8-12-19(16)25/h7-8,10,12,17,22H,9,11,13-15H2,1-6H3,(H,26,29)/t17-/m1/s1
InChIKeyVXCNPXDKZICOCW-QGZVFWFLSA-N
MW499.07 g/mol
LogP4.63
Rot. Bonds9

About tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate (PubChem CID 86611839) has the molecular formula C24H35ClN2O5S and a molecular weight of 499.07 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate
PubChem CID86611839
Molecular FormulaC24H35ClN2O5S
Molecular Weight499.07 g/mol
Exact Mass498.20
IUPAC Nametert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate
SMILESCOC(OC)C(=O)C(Cc1ccccc1Cl)=C(SC)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H35ClN2O5S/c1-24(2,3)32-23(29)26-17-11-9-13-27(15-17)21(33-6)18(20(28)22(30-4)31-5)14-16-10-7-8-12-19(16)25/h7-8,10,12,17,22H,9,11,13-15H2,1-6H3,(H,26,29)/t17-/m1/s1
InChIKeyVXCNPXDKZICOCW-QGZVFWFLSA-N
XLogP4.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.07
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
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tert-butyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate (CID 86611839) is tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate is COC(OC)C(=O)C(Cc1ccccc1Cl)=C(SC)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate?
The InChIKey is VXCNPXDKZICOCW-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H35ClN2O5S/c1-24(2,3)32-23(29)26-17-11-9-13-27(15-17)21(33-6)18(20(28)22(30-4)31-5)14-16-10-7-8-12-19(16)25/h7-8,10,12,17,22H,9,11,13-15H2,1-6H3,(H,26,29)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate has a molecular weight of 499.07 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86611839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).