tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate

C16H30N2O4S — CID 11325452

IUPACtert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O4S/c1-16(2,3)22-15(20)18-9-6-12(7-10-18)17-13(8-11-23-5)14(19)21-4/h12-13,17H,6-11H2,1-5H3/t13-/m0/s1
InChIKeyYYYQFSQMDNMWAU-ZDUSSCGKSA-N
MW346.49 g/mol
LogP2.27
Rot. Bonds6

About tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate (PubChem CID 11325452) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate
PubChem CID11325452
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O4S/c1-16(2,3)22-15(20)18-9-6-12(7-10-18)17-13(8-11-23-5)14(19)21-4/h12-13,17H,6-11H2,1-5H3/t13-/m0/s1
InChIKeyYYYQFSQMDNMWAU-ZDUSSCGKSA-N
XLogP2.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 54469285
tert-butyl 3-(1-hydroxy-3-methylsulfanylpropyl)pyrrolidine-1-carboxylate
CID 66859760
tert-butyl 3-[(1-methoxy-1-oxopropan-2-yl)amino]pyrrolidine-1-carboxylate
CID 79040519
tert-butyl 4-(4-hydroxybutan-2-ylamino)piperidine-1-carboxylate
CID 79692176
methyl 2-(cyclopropylamino)-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 63041148
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate
CID 103089357
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate (CID 11325452) is tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate is COC(=O)[C@H](CCSC)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is YYYQFSQMDNMWAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-16(2,3)22-15(20)18-9-6-12(7-10-18)17-13(8-11-23-5)14(19)21-4/h12-13,17H,6-11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 346.49 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 11325452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).