(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate

C15H23NO4 — CID 158256817

IUPAC(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate
SMILESO.O=C(O)[C@H](COCc1ccccc1)N1CCCCC1
InChIInChI=1S/C15H21NO3.H2O/c17-15(18)14(16-9-5-2-6-10-16)12-19-11-13-7-3-1-4-8-13;/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,18);1H2/t14-;/m0./s1
InChIKeyBHRWVGQBOMCUBF-UQKRIMTDSA-N
MW281.35 g/mol
LogP1.32
Rot. Bonds6

About (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate

(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate (PubChem CID 158256817) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate
PubChem CID158256817
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate
SMILESO.O=C(O)[C@H](COCc1ccccc1)N1CCCCC1
InChIInChI=1S/C15H21NO3.H2O/c17-15(18)14(16-9-5-2-6-10-16)12-19-11-13-7-3-1-4-8-13;/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,18);1H2/t14-;/m0./s1
InChIKeyBHRWVGQBOMCUBF-UQKRIMTDSA-N
XLogP1.32
TPSA81.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid
CID 91024830
methyl (2R)-2-morpholin-4-yl-3-phenylmethoxypropanoate
CID 140841569
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)-3-phenylmethoxypropanoic acid
CID 168687132
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
2-phenylmethoxyethane-1,1-diol
CID 59866645
1-[phenylmethoxy(piperidin-1-yl)methyl]piperidine
CID 3477128
(2S)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-3-phenylmethoxypropanoic acid
CID 168661836
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate?
The IUPAC name of (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate (CID 158256817) is (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate.
What is the SMILES notation for (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate?
The canonical SMILES for (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate is O.O=C(O)[C@H](COCc1ccccc1)N1CCCCC1.
What is the InChIKey of (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate?
The InChIKey is BHRWVGQBOMCUBF-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H21NO3.H2O/c17-15(18)14(16-9-5-2-6-10-16)12-19-11-13-7-3-1-4-8-13;/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,18);1H2/t14-;/m0./s1.
What are the key properties of (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate?
(2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate has a molecular weight of 281.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenylmethoxy-2-piperidin-1-ylpropanoic acid;hydrate is sourced from PubChem (CID 158256817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).