methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate

C7H13NO4 — CID 178197389

IUPACmethyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@@H](O)[C@H]1O
InChIInChI=1S/C7H13NO4/c1-12-7(11)5-6(10)4(9)2-3-8-5/h4-6,8-10H,2-3H2,1H3/t4-,5+,6-/m1/s1
InChIKeyGPMSNDBYFDPQMP-NGJCXOISSA-N
MW175.18 g/mol
LogP-1.76
Rot. Bonds1

About methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate

methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate (PubChem CID 178197389) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate
PubChem CID178197389
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namemethyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@@H](O)[C@H]1O
InChIInChI=1S/C7H13NO4/c1-12-7(11)5-6(10)4(9)2-3-8-5/h4-6,8-10H,2-3H2,1H3/t4-,5+,6-/m1/s1
InChIKeyGPMSNDBYFDPQMP-NGJCXOISSA-N
XLogP-1.76
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-hydroxypyrrolidine-2-carboxylate
CID 54509998
methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate
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methyl (2R,3S)-3-hydroxypiperidine-2-carboxylate;hydrochloride
CID 155973336
methyl 3-aminopyrrolidine-2-carboxylate
CID 75089215
methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate
CID 45090024
methyl (2S)-3-aminopyrrolidine-2-carboxylate
CID 141294967
methyl (2R,3R)-3-methylpiperazine-2-carboxylate
CID 154851459
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
1-[(2S)-3-hydroxypyrrolidin-2-yl]ethanone
CID 89382043
ethane;1-(3-hydroxypyrrolidin-2-yl)ethanone
CID 166119609
methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate
CID 168721496
methyl (2S,3R)-3-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 7200386

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate (CID 178197389) is methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate is COC(=O)[C@H]1NCC[C@@H](O)[C@H]1O.
What is the InChIKey of methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate?
The InChIKey is GPMSNDBYFDPQMP-NGJCXOISSA-N. The full InChI is InChI=1S/C7H13NO4/c1-12-7(11)5-6(10)4(9)2-3-8-5/h4-6,8-10H,2-3H2,1H3/t4-,5+,6-/m1/s1.
What are the key properties of methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate?
methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate has a molecular weight of 175.18 g/mol, XLogP of -1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate is sourced from PubChem (CID 178197389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).