(2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid

C15H20BrNO4 — CID 122124943

IUPAC(2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(Br)c(CN2CCC[C@H](C(=O)O)[C@@H]2C)cc1O
InChIInChI=1S/C15H20BrNO4/c1-9-11(15(19)20)4-3-5-17(9)8-10-6-13(18)14(21-2)7-12(10)16/h6-7,9,11,18H,3-5,8H2,1-2H3,(H,19,20)/t9-,11-/m0/s1
InChIKeyBDUWZOWFTYEOMA-ONGXEEELSA-N
MW358.23 g/mol
LogP2.85
Rot. Bonds4

About (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124943) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124943
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(Br)c(CN2CCC[C@H](C(=O)O)[C@@H]2C)cc1O
InChIInChI=1S/C15H20BrNO4/c1-9-11(15(19)20)4-3-5-17(9)8-10-6-13(18)14(21-2)7-12(10)16/h6-7,9,11,18H,3-5,8H2,1-2H3,(H,19,20)/t9-,11-/m0/s1
InChIKeyBDUWZOWFTYEOMA-ONGXEEELSA-N
XLogP2.85
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124943) is (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is COc1cc(Br)c(CN2CCC[C@H](C(=O)O)[C@@H]2C)cc1O.
What is the InChIKey of (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is BDUWZOWFTYEOMA-ONGXEEELSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9-11(15(19)20)4-3-5-17(9)8-10-6-13(18)14(21-2)7-12(10)16/h6-7,9,11,18H,3-5,8H2,1-2H3,(H,19,20)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 358.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).