methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate

C12H22N2O5 — CID 59902548

IUPACmethyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN[C@@H]1C(=O)N(C)CCC(O)O
InChIInChI=1S/C12H22N2O5/c1-14(7-5-9(15)16)11(17)10-8(12(18)19-2)4-3-6-13-10/h8-10,13,15-16H,3-7H2,1-2H3/t8-,10+/m1/s1
InChIKeyGXQMCLJRQYLAFV-SCZZXKLOSA-N
MW274.32 g/mol
LogP-1.31
Rot. Bonds5

About methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate

methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate (PubChem CID 59902548) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate
PubChem CID59902548
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Namemethyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN[C@@H]1C(=O)N(C)CCC(O)O
InChIInChI=1S/C12H22N2O5/c1-14(7-5-9(15)16)11(17)10-8(12(18)19-2)4-3-6-13-10/h8-10,13,15-16H,3-7H2,1-2H3/t8-,10+/m1/s1
InChIKeyGXQMCLJRQYLAFV-SCZZXKLOSA-N
XLogP-1.31
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate (CID 59902548) is methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate is COC(=O)[C@@H]1CCCN[C@@H]1C(=O)N(C)CCC(O)O.
What is the InChIKey of methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate?
The InChIKey is GXQMCLJRQYLAFV-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-14(7-5-9(15)16)11(17)10-8(12(18)19-2)4-3-6-13-10/h8-10,13,15-16H,3-7H2,1-2H3/t8-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate?
methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of -1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[3,3-dihydroxypropyl(methyl)carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 59902548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).