(3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid

C15H22N2O6 — CID 69054201

IUPAC(3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid
SMILESNC[C@@H]1CCN(C(=O)O)C[C@H]1O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C8H8O3.C7H14N2O3/c9-7(8(10)11)6-4-2-1-3-5-6;8-3-5-1-2-9(7(11)12)4-6(5)10/h1-5,7,9H,(H,10,11);5-6,10H,1-4,8H2,(H,11,12)/t;5-,6+/m.0/s1
InChIKeyYTLVVVUOOMXHBK-WSMZBUKVSA-N
MW326.35 g/mol
LogP0.11
Rot. Bonds3

About (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid

(3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid (PubChem CID 69054201) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name(3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid
PubChem CID69054201
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name(3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid
SMILESNC[C@@H]1CCN(C(=O)O)C[C@H]1O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C8H8O3.C7H14N2O3/c9-7(8(10)11)6-4-2-1-3-5-6;8-3-5-1-2-9(7(11)12)4-6(5)10/h1-5,7,9H,(H,10,11);5-6,10H,1-4,8H2,(H,11,12)/t;5-,6+/m.0/s1
InChIKeyYTLVVVUOOMXHBK-WSMZBUKVSA-N
XLogP0.11
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(dibenzylamino)methyl]-3-hydroxypiperidine-1-carboxylic acid
CID 69055536
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(3R,4R)-4-(aminomethyl)-3-methylpiperidine-1-carboxylic acid
CID 70462326
1-(3-aminopyrrolidin-1-yl)-2-hydroxy-2-phenylethanone
CID 62068275
(3R,4S)-3-amino-4-benzylpiperidine-1-carboxylic acid
CID 67546893
1-[(3S)-3-aminopyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
CID 115302102
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 104899026
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2R)-2-hydroxy-2-phenylacetic acid;rhodium
CID 174857137

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid?
The IUPAC name of (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid (CID 69054201) is (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid?
The canonical SMILES for (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid is NC[C@@H]1CCN(C(=O)O)C[C@H]1O.O=C(O)C(O)c1ccccc1.
What is the InChIKey of (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid?
The InChIKey is YTLVVVUOOMXHBK-WSMZBUKVSA-N. The full InChI is InChI=1S/C8H8O3.C7H14N2O3/c9-7(8(10)11)6-4-2-1-3-5-6;8-3-5-1-2-9(7(11)12)4-6(5)10/h1-5,7,9H,(H,10,11);5-6,10H,1-4,8H2,(H,11,12)/t;5-,6+/m.0/s1.
What are the key properties of (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid?
(3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid has a molecular weight of 326.35 g/mol, XLogP of 0.11, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid;2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 69054201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).