tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate

C17H23N3O2S — CID 140648978

IUPACtert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccccc2N=C=S)C1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)22-16(21)19-13-7-6-10-20(11-13)15-9-5-4-8-14(15)18-12-23/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyIWNFTVIJYCBOSW-ZDUSSCGKSA-N
MW333.46 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate (PubChem CID 140648978) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate
PubChem CID140648978
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nametert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccccc2N=C=S)C1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)22-16(21)19-13-7-6-10-20(11-13)15-9-5-4-8-14(15)18-12-23/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyIWNFTVIJYCBOSW-ZDUSSCGKSA-N
XLogP3.91
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 131734135
tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
CID 58423252
tert-butyl N-[1-(2-azidophenyl)piperidin-4-yl]carbamate
CID 169325609
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
tert-butyl N-[1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate
CID 77473382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate (CID 140648978) is tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccccc2N=C=S)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate?
The InChIKey is IWNFTVIJYCBOSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-17(2,3)22-16(21)19-13-7-6-10-20(11-13)15-9-5-4-8-14(15)18-12-23/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate has a molecular weight of 333.46 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 140648978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).