[4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate

C14H27NO5 — CID 174972498

IUPAC[4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@H](O)C(O)C1(CO)CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H27NO5/c1-10(17)11(18)14(9-16)5-7-15(8-6-14)20-12(19)13(2,3)4/h10-11,16-18H,5-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyIHUMCDBRWKPFNE-VUWPPUDQSA-N
MW289.37 g/mol
LogP0.31
Rot. Bonds4

About [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate

[4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174972498) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174972498
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Name[4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@H](O)C(O)C1(CO)CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H27NO5/c1-10(17)11(18)14(9-16)5-7-15(8-6-14)20-12(19)13(2,3)4/h10-11,16-18H,5-9H2,1-4H3/t10-,11?/m0/s1
InChIKeyIHUMCDBRWKPFNE-VUWPPUDQSA-N
XLogP0.31
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

tert-butyl 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 159263519
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174732113
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
[4-(4-methylpentanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174494816
[4-methyl-4-(4-oxopiperidin-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175267914
[4-(2-amino-4,4-dimethyl-3-oxopentyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174784804
[4-(3-bromopropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174448950
methyl 1-(2,2-dimethylpropanoyloxy)piperidine-4-carboxylate
CID 174789699
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[4-(2-bromoacetyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174607593

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174972498) is [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate is C[C@H](O)C(O)C1(CO)CCN(OC(=O)C(C)(C)C)CC1.
What is the InChIKey of [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is IHUMCDBRWKPFNE-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H27NO5/c1-10(17)11(18)14(9-16)5-7-15(8-6-14)20-12(19)13(2,3)4/h10-11,16-18H,5-9H2,1-4H3/t10-,11?/m0/s1.
What are the key properties of [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 289.37 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1,2-dihydroxypropyl]-4-(hydroxymethyl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174972498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).