tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate

C21H32N2O5S — CID 69264341

IUPACtert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCCC1(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O5S/c1-6-21(11-13-23(14-12-21)19(25)28-20(2,3)4)18(24)22-15-16-7-9-17(10-8-16)29(5,26)27/h7-10H,6,11-15H2,1-5H3,(H,22,24)
InChIKeyRWOBVCNEPYAJTL-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 69264341) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID69264341
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Nametert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCCC1(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O5S/c1-6-21(11-13-23(14-12-21)19(25)28-20(2,3)4)18(24)22-15-16-7-9-17(10-8-16)29(5,26)27/h7-10H,6,11-15H2,1-5H3,(H,22,24)
InChIKeyRWOBVCNEPYAJTL-UHFFFAOYSA-N
XLogP3.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
CID 87223860
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
tert-butyl 3-[[N'-methyl-N-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466341
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-benzyl-4-(methanesulfonamido)piperidine-1-carboxylate
CID 20664724
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 40707660
tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 89263780
tert-butyl 2-(5-methylsulfonyl-2-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 121483419
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 69264341) is tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate is CCC1(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is RWOBVCNEPYAJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-6-21(11-13-23(14-12-21)19(25)28-20(2,3)4)18(24)22-15-16-7-9-17(10-8-16)29(5,26)27/h7-10H,6,11-15H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 424.56 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 69264341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).