tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate

C19H28N2O5S — CID 55985019

IUPACtert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H28N2O5S/c1-19(2,3)26-18(23)21-11-9-16(10-12-21)20-17(22)15-7-5-14(6-8-15)13-27(4,24)25/h5-8,16H,9-13H2,1-4H3,(H,20,22)
InChIKeySBJWECVVZSFKNQ-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 55985019) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID55985019
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Nametert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H28N2O5S/c1-19(2,3)26-18(23)21-11-9-16(10-12-21)20-17(22)15-7-5-14(6-8-15)13-27(4,24)25/h5-8,16H,9-13H2,1-4H3,(H,20,22)
InChIKeySBJWECVVZSFKNQ-UHFFFAOYSA-N
XLogP2.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 158658010
imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium
CID 137439141
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509
tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
CID 55984768
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate (CID 55985019) is tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is SBJWECVVZSFKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-19(2,3)26-18(23)21-11-9-16(10-12-21)20-17(22)15-7-5-14(6-8-15)13-27(4,24)25/h5-8,16H,9-13H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55985019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).