methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate

C12H22N2O4 — CID 96531823

IUPACmethyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1NCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-8-6-5-7-13-9(8)10(15)17-4/h8-9,13H,5-7H2,1-4H3,(H,14,16)/t8-,9+/m0/s1
InChIKeyZCGBZVLCSGIQNH-DTWKUNHWSA-N
MW258.32 g/mol
LogP0.80
Rot. Bonds2

About methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate

methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate (PubChem CID 96531823) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
PubChem CID96531823
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1NCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-8-6-5-7-13-9(8)10(15)17-4/h8-9,13H,5-7H2,1-4H3,(H,14,16)/t8-,9+/m0/s1
InChIKeyZCGBZVLCSGIQNH-DTWKUNHWSA-N
XLogP0.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate (CID 96531823) is methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate is COC(=O)[C@@H]1NCCC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate?
The InChIKey is ZCGBZVLCSGIQNH-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-8-6-5-7-13-9(8)10(15)17-4/h8-9,13H,5-7H2,1-4H3,(H,14,16)/t8-,9+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate?
methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate is sourced from PubChem (CID 96531823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).