tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate

C19H29NO3S — CID 130315680

IUPACtert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCOCC1(c2ccc(SC)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29NO3S/c1-18(2,3)23-17(21)20-12-10-19(11-13-20,14-22-4)15-6-8-16(24-5)9-7-15/h6-9H,10-14H2,1-5H3
InChIKeyJDXVPBXRTWCSAQ-UHFFFAOYSA-N
MW351.51 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate

tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate (PubChem CID 130315680) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
PubChem CID130315680
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Nametert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCOCC1(c2ccc(SC)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29NO3S/c1-18(2,3)23-17(21)20-12-10-19(11-13-20,14-22-4)15-6-8-16(24-5)9-7-15/h6-9H,10-14H2,1-5H3
InChIKeyJDXVPBXRTWCSAQ-UHFFFAOYSA-N
XLogP4.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate
CID 139551713
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 143388340
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
CID 20664727
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate (CID 130315680) is tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate is COCC1(c2ccc(SC)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
The InChIKey is JDXVPBXRTWCSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-18(2,3)23-17(21)20-12-10-19(11-13-20,14-22-4)15-6-8-16(24-5)9-7-15/h6-9H,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate has a molecular weight of 351.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 130315680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).