tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate

C18H25Cl2NO4S — CID 46245021

IUPACtert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H25Cl2NO4S/c1-17(2,3)25-16(22)21-9-5-8-18(11-21,12-26(4,23)24)13-6-7-14(19)15(20)10-13/h6-7,10H,5,8-9,11-12H2,1-4H3/t18-/m0/s1
InChIKeyONBBFMHCOAVXOA-SFHVURJKSA-N
MW422.37 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate (PubChem CID 46245021) has the molecular formula C18H25Cl2NO4S and a molecular weight of 422.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate
PubChem CID46245021
Molecular FormulaC18H25Cl2NO4S
Molecular Weight422.37 g/mol
Exact Mass421.09
IUPAC Nametert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H25Cl2NO4S/c1-17(2,3)25-16(22)21-9-5-8-18(11-21,12-26(4,23)24)13-6-7-14(19)15(20)10-13/h6-7,10H,5,8-9,11-12H2,1-4H3/t18-/m0/s1
InChIKeyONBBFMHCOAVXOA-SFHVURJKSA-N
XLogP4.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate (CID 46245021) is tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](CS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate?
The InChIKey is ONBBFMHCOAVXOA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25Cl2NO4S/c1-17(2,3)25-16(22)21-9-5-8-18(11-21,12-26(4,23)24)13-6-7-14(19)15(20)10-13/h6-7,10H,5,8-9,11-12H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate has a molecular weight of 422.37 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 46245021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).