methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate

C9H14N2O2S — CID 86744999

IUPACmethyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](N=C=S)[C@H](C)C1
InChIInChI=1S/C9H14N2O2S/c1-7-5-11(9(12)13-2)4-3-8(7)10-6-14/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyPGIMISHIJSHQFR-SFYZADRCSA-N
MW214.29 g/mol
LogP1.57
Rot. Bonds1

About methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate

methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate (PubChem CID 86744999) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate
PubChem CID86744999
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namemethyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](N=C=S)[C@H](C)C1
InChIInChI=1S/C9H14N2O2S/c1-7-5-11(9(12)13-2)4-3-8(7)10-6-14/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyPGIMISHIJSHQFR-SFYZADRCSA-N
XLogP1.57
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate (CID 86744999) is methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate is COC(=O)N1CC[C@H](N=C=S)[C@H](C)C1.
What is the InChIKey of methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate?
The InChIKey is PGIMISHIJSHQFR-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-7-5-11(9(12)13-2)4-3-8(7)10-6-14/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate?
methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate has a molecular weight of 214.29 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-isothiocyanato-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 86744999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).