6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid

C17H17NO5 — CID 166289686

IUPAC6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(C(=O)NCC3(CO)COC3)ccc2c1
InChIInChI=1S/C17H17NO5/c19-8-17(9-23-10-17)7-18-15(20)13-3-1-12-6-14(16(21)22)4-2-11(12)5-13/h1-6,19H,7-10H2,(H,18,20)(H,21,22)
InChIKeyBMRAALADOHSDSR-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.28
Rot. Bonds5

About 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid

6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid (PubChem CID 166289686) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
PubChem CID166289686
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(C(=O)NCC3(CO)COC3)ccc2c1
InChIInChI=1S/C17H17NO5/c19-8-17(9-23-10-17)7-18-15(20)13-3-1-12-6-14(16(21)22)4-2-11(12)5-13/h1-6,19H,7-10H2,(H,18,20)(H,21,22)
InChIKeyBMRAALADOHSDSR-UHFFFAOYSA-N
XLogP1.28
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoyl]naphthalene-2-carboxylic acid
CID 167752625
6-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]naphthalene-2-carboxamide
CID 115283360
6-(propylcarbamoyl)naphthalene-2-carboxylic acid
CID 139642234
3-bromo-4-chloro-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]benzamide
CID 110631720
3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid
CID 113352929
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
5-bromo-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyridine-2-carboxamide
CID 136516861
N-[(3-hydroxyoxolan-3-yl)methyl]naphthalene-2-carboxamide
CID 103848682
3-hydroxy-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-iodobenzamide
CID 113434894
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 80716453

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid (CID 166289686) is 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(C(=O)NCC3(CO)COC3)ccc2c1.
What is the InChIKey of 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid?
The InChIKey is BMRAALADOHSDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c19-8-17(9-23-10-17)7-18-15(20)13-3-1-12-6-14(16(21)22)4-2-11(12)5-13/h1-6,19H,7-10H2,(H,18,20)(H,21,22).
What are the key properties of 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid?
6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(hydroxymethyl)oxetan-3-yl]methylcarbamoyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 166289686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).