[5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid

C14H14BNO3 — CID 141489042

IUPAC[5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid
SMILESO=C(NC1CC1)c1cccc2cc(B(O)O)ccc12
InChIInChI=1S/C14H14BNO3/c17-14(16-11-5-6-11)13-3-1-2-9-8-10(15(18)19)4-7-12(9)13/h1-4,7-8,11,18-19H,5-6H2,(H,16,17)
InChIKeyCWXQNGIVJOCBFX-UHFFFAOYSA-N
MW255.08 g/mol
LogP0.41
Rot. Bonds3

About [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid

[5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid (PubChem CID 141489042) has the molecular formula C14H14BNO3 and a molecular weight of 255.08 g/mol. Its IUPAC name is [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid
PubChem CID141489042
Molecular FormulaC14H14BNO3
Molecular Weight255.08 g/mol
Exact Mass255.11
IUPAC Name[5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid
SMILESO=C(NC1CC1)c1cccc2cc(B(O)O)ccc12
InChIInChI=1S/C14H14BNO3/c17-14(16-11-5-6-11)13-3-1-2-9-8-10(15(18)19)4-7-12(9)13/h1-4,7-8,11,18-19H,5-6H2,(H,16,17)
InChIKeyCWXQNGIVJOCBFX-UHFFFAOYSA-N
XLogP0.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(naphthalene-1-carbonylamino)piperidine-1-carboxylate
CID 108561371
N-[1-(naphthalene-1-carbonyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108554043
N-cyclohexylpyrene-1-carboxamide
CID 15111774
N-[(3S)-pyrrolidin-3-yl]naphthalene-1-carboxamide
CID 79689471
N-[3-(cyclopropylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 42755975
N-[4-(cyclopropylamino)-4-oxobutyl]naphthalene-1-carboxamide
CID 84533747
N-piperidin-4-yl-2H-isoindole-4-carboxamide
CID 175803633
2,3-dimethoxy-N-[4-(methylamino)cyclohexyl]benzamide
CID 43653208
N-cyclopropyl-2,3-difluorobenzamide
CID 62648987
N-cyclobutyl-5-hydroxynaphthalene-2-carboxamide
CID 172677591
4-[5-(cyclopropylcarbamoyl)naphthalen-2-yl]oxy-7-methoxy-N-methylquinoline-6-carboxamide
CID 11316645
N-[1-(2-fluorobenzoyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108553997

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid?
The IUPAC name of [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid (CID 141489042) is [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid.
What is the SMILES notation for [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid?
The canonical SMILES for [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid is O=C(NC1CC1)c1cccc2cc(B(O)O)ccc12.
What is the InChIKey of [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid?
The InChIKey is CWXQNGIVJOCBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO3/c17-14(16-11-5-6-11)13-3-1-2-9-8-10(15(18)19)4-7-12(9)13/h1-4,7-8,11,18-19H,5-6H2,(H,16,17).
What are the key properties of [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid?
[5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid has a molecular weight of 255.08 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylcarbamoyl)naphthalen-2-yl]boronic acid is sourced from PubChem (CID 141489042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).