ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate

C19H23BrNO3+ — CID 2453069

IUPACethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2c(O)ccc3cc(Br)ccc23)C1
InChIInChI=1S/C19H22BrNO3/c1-2-24-19(23)14-4-3-9-21(11-14)12-17-16-7-6-15(20)10-13(16)5-8-18(17)22/h5-8,10,14,22H,2-4,9,11-12H2,1H3/p+1/t14-/m0/s1
InChIKeyJJBBFGQVUKCGPB-AWEZNQCLSA-O
MW393.30 g/mol
LogP2.67
Rot. Bonds4

About ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 2453069) has the molecular formula C19H23BrNO3+ and a molecular weight of 393.30 g/mol. Its IUPAC name is ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate
PubChem CID2453069
Molecular FormulaC19H23BrNO3+
Molecular Weight393.30 g/mol
Exact Mass392.09
IUPAC Nameethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2c(O)ccc3cc(Br)ccc23)C1
InChIInChI=1S/C19H22BrNO3/c1-2-24-19(23)14-4-3-9-21(11-14)12-17-16-7-6-15(20)10-13(16)5-8-18(17)22/h5-8,10,14,22H,2-4,9,11-12H2,1H3/p+1/t14-/m0/s1
InChIKeyJJBBFGQVUKCGPB-AWEZNQCLSA-O
XLogP2.67
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7999606
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
6-bromo-1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 2480255
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 135767708
ethyl (3R)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 135767706
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444708
6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol
CID 9280219
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate (CID 2453069) is ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2c(O)ccc3cc(Br)ccc23)C1.
What is the InChIKey of ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is JJBBFGQVUKCGPB-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H22BrNO3/c1-2-24-19(23)14-4-3-9-21(11-14)12-17-16-7-6-15(20)10-13(16)5-8-18(17)22/h5-8,10,14,22H,2-4,9,11-12H2,1H3/p+1/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 393.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 2453069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).