[5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate

C19H21NO5 — CID 140839328

IUPAC[5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate
SMILESCOc1ccc2cc(C(=O)OC(=O)N3CCCCC3)ccc2c1CO
InChIInChI=1S/C19H21NO5/c1-24-17-8-6-13-11-14(5-7-15(13)16(17)12-21)18(22)25-19(23)20-9-3-2-4-10-20/h5-8,11,21H,2-4,9-10,12H2,1H3
InChIKeyVXHUBDSVBVTSBG-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.10
Rot. Bonds3

About [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate

[5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate (PubChem CID 140839328) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate
PubChem CID140839328
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate
SMILESCOc1ccc2cc(C(=O)OC(=O)N3CCCCC3)ccc2c1CO
InChIInChI=1S/C19H21NO5/c1-24-17-8-6-13-11-14(5-7-15(13)16(17)12-21)18(22)25-19(23)20-9-3-2-4-10-20/h5-8,11,21H,2-4,9-10,12H2,1H3
InChIKeyVXHUBDSVBVTSBG-UHFFFAOYSA-N
XLogP3.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[6-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile
CID 121479119
6-bromo-2-methoxy-1-methylnaphthalene;(6-bromo-2-methoxynaphthalen-1-yl)methanol
CID 70197174
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
2-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 112800157
[(3S)-1-cyclobutylpiperidin-3-yl]-(5-ethyl-6-methoxynaphthalen-2-yl)methanone;ethane
CID 145118967
(2-methoxyanthracen-1-yl)methanol
CID 102344428
methyl 5-chloro-6-methoxynaphthalene-2-carboxylate
CID 154003587
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile
CID 121479197
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
1-(5-iodo-6-methoxynaphthalen-2-yl)ethanone
CID 163524039

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate?
The IUPAC name of [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate (CID 140839328) is [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate.
What is the SMILES notation for [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate?
The canonical SMILES for [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate is COc1ccc2cc(C(=O)OC(=O)N3CCCCC3)ccc2c1CO.
What is the InChIKey of [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate?
The InChIKey is VXHUBDSVBVTSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-24-17-8-6-13-11-14(5-7-15(13)16(17)12-21)18(22)25-19(23)20-9-3-2-4-10-20/h5-8,11,21H,2-4,9-10,12H2,1H3.
What are the key properties of [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate?
[5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-6-methoxynaphthalene-2-carbonyl] piperidine-1-carboxylate is sourced from PubChem (CID 140839328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).