tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate

C19H30N2O2S — CID 86635957

IUPACtert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate
SMILESCCSc1cccc(C(N)C2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H30N2O2S/c1-5-24-15-10-8-9-14(13-15)17(20)16-11-6-7-12-21(16)18(22)23-19(2,3)4/h8-10,13,16-17H,5-7,11-12,20H2,1-4H3
InChIKeyRDDLLSBJZXHBJP-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 86635957) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate
PubChem CID86635957
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate
SMILESCCSc1cccc(C(N)C2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H30N2O2S/c1-5-24-15-10-8-9-14(13-15)17(20)16-11-6-7-12-21(16)18(22)23-19(2,3)4/h8-10,13,16-17H,5-7,11-12,20H2,1-4H3
InChIKeyRDDLLSBJZXHBJP-UHFFFAOYSA-N
XLogP4.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 3-[amino-(3-ethylphenyl)methyl]morpholine-4-carboxylate
CID 103554420
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82308615
2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[(1S)-1-amino-3-hydroxypropyl]piperidine-1-carboxylate
CID 97173182
tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
CID 69000587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate (CID 86635957) is tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate is CCSc1cccc(C(N)C2CCCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is RDDLLSBJZXHBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-5-24-15-10-8-9-14(13-15)17(20)16-11-6-7-12-21(16)18(22)23-19(2,3)4/h8-10,13,16-17H,5-7,11-12,20H2,1-4H3.
What are the key properties of tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 350.53 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[amino-(3-ethylsulfanylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86635957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).