tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate

C16H23ClN2O3S — CID 143568278

IUPACtert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Sc2c(Cl)ccc(N)c2O)C1
InChIInChI=1S/C16H23ClN2O3S/c1-16(2,3)22-15(21)19-8-4-5-10(9-19)23-14-11(17)6-7-12(18)13(14)20/h6-7,10,20H,4-5,8-9,18H2,1-3H3
InChIKeyANPMDZNHDGDINA-UHFFFAOYSA-N
MW358.89 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate

tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate (PubChem CID 143568278) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate
PubChem CID143568278
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Nametert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Sc2c(Cl)ccc(N)c2O)C1
InChIInChI=1S/C16H23ClN2O3S/c1-16(2,3)22-15(21)19-8-4-5-10(9-19)23-14-11(17)6-7-12(18)13(14)20/h6-7,10,20H,4-5,8-9,18H2,1-3H3
InChIKeyANPMDZNHDGDINA-UHFFFAOYSA-N
XLogP4.12
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
CID 97031863
tert-butyl 4-[(3-amino-6-chloro-2-hydroxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 143568268
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 143568279
tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 66570313
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
tert-butyl (3R)-3-[(6-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 96889542
tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
CID 97031778
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate (CID 143568278) is tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Sc2c(Cl)ccc(N)c2O)C1.
What is the InChIKey of tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is ANPMDZNHDGDINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-16(2,3)22-15(21)19-8-4-5-10(9-19)23-14-11(17)6-7-12(18)13(14)20/h6-7,10,20H,4-5,8-9,18H2,1-3H3.
What are the key properties of tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate?
tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate has a molecular weight of 358.89 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-6-chloro-2-hydroxyphenyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 143568278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).