(8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C20H23NO3 — CID 164642845

IUPAC(8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1ccccc1CNC[C@H]1CCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C20H23NO3/c1-24-19-8-3-2-5-17(19)13-21-12-16-7-4-6-14-9-10-15(20(22)23)11-18(14)16/h2-3,5,8-11,16,21H,4,6-7,12-13H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyYMSMSIXFSNBPSQ-MRXNPFEDSA-N
MW325.41 g/mol
LogP3.60
Rot. Bonds6

About (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

(8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 164642845) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID164642845
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCOc1ccccc1CNC[C@H]1CCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C20H23NO3/c1-24-19-8-3-2-5-17(19)13-21-12-16-7-4-6-14-9-10-15(20(22)23)11-18(14)16/h2-3,5,8-11,16,21H,4,6-7,12-13H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyYMSMSIXFSNBPSQ-MRXNPFEDSA-N
XLogP3.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 164642845) is (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is COc1ccccc1CNC[C@H]1CCCc2ccc(C(=O)O)cc21.
What is the InChIKey of (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is YMSMSIXFSNBPSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23NO3/c1-24-19-8-3-2-5-17(19)13-21-12-16-7-4-6-14-9-10-15(20(22)23)11-18(14)16/h2-3,5,8-11,16,21H,4,6-7,12-13H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
(8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[[(2-methoxyphenyl)methylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 164642845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).