[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid

C17H19BN2O3 — CID 174108509

IUPAC[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid
SMILESO=C(c1cnc2c(B(O)O)cccc2c1)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C17H19BN2O3/c21-17(20-9-12-4-1-5-13(12)10-20)14-7-11-3-2-6-15(18(22)23)16(11)19-8-14/h2-3,6-8,12-13,22-23H,1,4-5,9-10H2/t12-,13+
InChIKeyMPWCTAUAFFIBCM-BETUJISGSA-N
MW310.16 g/mol
LogP0.79
Rot. Bonds2

About [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid

[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid (PubChem CID 174108509) has the molecular formula C17H19BN2O3 and a molecular weight of 310.16 g/mol. Its IUPAC name is [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid.

Molecular Properties

Compound Name[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid
PubChem CID174108509
Molecular FormulaC17H19BN2O3
Molecular Weight310.16 g/mol
Exact Mass310.15
IUPAC Name[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid
SMILESO=C(c1cnc2c(B(O)O)cccc2c1)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C17H19BN2O3/c21-17(20-9-12-4-1-5-13(12)10-20)14-7-11-3-2-6-15(18(22)23)16(11)19-8-14/h2-3,6-8,12-13,22-23H,1,4-5,9-10H2/t12-,13+
InChIKeyMPWCTAUAFFIBCM-BETUJISGSA-N
XLogP0.79
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid with MolForge

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Related Compounds

[3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid
CID 174048232
[3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid
CID 174108504
(8-methoxyquinolin-3-yl)-pyrrolidin-1-ylmethanone
CID 110489868
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone
CID 166390716
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(quinoxalin-6-yl)methanone
CID 121184096
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide
CID 115559904
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397

Frequently Asked Questions

What is the IUPAC name of [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid?
The IUPAC name of [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid (CID 174108509) is [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid.
What is the SMILES notation for [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid?
The canonical SMILES for [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid is O=C(c1cnc2c(B(O)O)cccc2c1)N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid?
The InChIKey is MPWCTAUAFFIBCM-BETUJISGSA-N. The full InChI is InChI=1S/C17H19BN2O3/c21-17(20-9-12-4-1-5-13(12)10-20)14-7-11-3-2-6-15(18(22)23)16(11)19-8-14/h2-3,6-8,12-13,22-23H,1,4-5,9-10H2/t12-,13+.
What are the key properties of [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid?
[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid has a molecular weight of 310.16 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid is sourced from PubChem (CID 174108509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).