[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid

C15H22BNO3 — CID 115561279

IUPAC[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CN1CC2CCCC2C1
InChIInChI=1S/C15H22BNO3/c1-20-15-6-5-14(16(18)19)7-13(15)10-17-8-11-3-2-4-12(11)9-17/h5-7,11-12,18-19H,2-4,8-10H2,1H3
InChIKeyXANLRGBJYQWCHB-UHFFFAOYSA-N
MW275.16 g/mol
LogP0.61
Rot. Bonds4

About [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid

[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid (PubChem CID 115561279) has the molecular formula C15H22BNO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid
PubChem CID115561279
Molecular FormulaC15H22BNO3
Molecular Weight275.16 g/mol
Exact Mass275.17
IUPAC Name[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CN1CC2CCCC2C1
InChIInChI=1S/C15H22BNO3/c1-20-15-6-5-14(16(18)19)7-13(15)10-17-8-11-3-2-4-12(11)9-17/h5-7,11-12,18-19H,2-4,8-10H2,1H3
InChIKeyXANLRGBJYQWCHB-UHFFFAOYSA-N
XLogP0.61
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
CID 81464705
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]methanamine
CID 115559132
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline
CID 43620120
1-[(2,5-dimethoxyphenyl)methyl]azetidin-3-ol
CID 63282227
[3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid
CID 62382655
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine
CID 62018729
[4-methoxy-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
CID 63172385
[4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid
CID 69166165
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 92556233
6-[(2-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678572

Frequently Asked Questions

What is the IUPAC name of [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid (CID 115561279) is [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)cc1CN1CC2CCCC2C1.
What is the InChIKey of [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid?
The InChIKey is XANLRGBJYQWCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3/c1-20-15-6-5-14(16(18)19)7-13(15)10-17-8-11-3-2-4-12(11)9-17/h5-7,11-12,18-19H,2-4,8-10H2,1H3.
What are the key properties of [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid?
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid has a molecular weight of 275.16 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 115561279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).