1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid

C60H87BrN6O6 — CID 159865843

IUPAC1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid
SMILESO=C(CBr)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=C(O)C1CCCN1.O=C(O)C1CCCN1CC(=O)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C30H43N3O3.C25H35BrN2O.C5H9NO2/c34-29(20-31-14-6-13-28(31)30(35)36)33(23-9-2-1-3-10-23)27-18-24-11-5-12-25(19-27)32(24)26-16-21-7-4-8-22(15-21)17-26;26-17-25(29)28(20-8-2-1-3-9-20)24-15-21-10-5-11-22(16-24)27(21)23-13-18-6-4-7-19(12-18)14-23;7-5(8)4-2-1-3-6-4/h1-3,9-10,21-22,24-28H,4-8,11-20H2,(H,35,36);1-3,8-9,18-19,21-24H,4-7,10-17H2;4,6H,1-3H2,(H,7,8)/t21-,22+,24-,25+,26?,27?,28?;18-,19+,21-,22+,23?,24?;
InChIKeyNRSHXXVQLDZVHR-FDYDDXGWSA-N
MW1068.30 g/mol
LogP10.51
Rot. Bonds11

About 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid

1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid (PubChem CID 159865843) has the molecular formula C60H87BrN6O6 and a molecular weight of 1068.30 g/mol. Its IUPAC name is 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid
PubChem CID159865843
Molecular FormulaC60H87BrN6O6
Molecular Weight1068.30 g/mol
Exact Mass1066.59
IUPAC Name1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid
SMILESO=C(CBr)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=C(O)C1CCCN1.O=C(O)C1CCCN1CC(=O)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C30H43N3O3.C25H35BrN2O.C5H9NO2/c34-29(20-31-14-6-13-28(31)30(35)36)33(23-9-2-1-3-10-23)27-18-24-11-5-12-25(19-27)32(24)26-16-21-7-4-8-22(15-21)17-26;26-17-25(29)28(20-8-2-1-3-9-20)24-15-21-10-5-11-22(16-24)27(21)23-13-18-6-4-7-19(12-18)14-23;7-5(8)4-2-1-3-6-4/h1-3,9-10,21-22,24-28H,4-8,11-20H2,(H,35,36);1-3,8-9,18-19,21-24H,4-7,10-17H2;4,6H,1-3H2,(H,7,8)/t21-,22+,24-,25+,26?,27?,28?;18-,19+,21-,22+,23?,24?;
InChIKeyNRSHXXVQLDZVHR-FDYDDXGWSA-N
XLogP10.51
TPSA136.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.30
LogP ≤ 510.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid (CID 159865843) is 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid is O=C(CBr)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=C(O)C1CCCN1.O=C(O)C1CCCN1CC(=O)N(c1ccccc1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.
What is the InChIKey of 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid?
The InChIKey is NRSHXXVQLDZVHR-FDYDDXGWSA-N. The full InChI is InChI=1S/C30H43N3O3.C25H35BrN2O.C5H9NO2/c34-29(20-31-14-6-13-28(31)30(35)36)33(23-9-2-1-3-10-23)27-18-24-11-5-12-25(19-27)32(24)26-16-21-7-4-8-22(15-21)17-26;26-17-25(29)28(20-8-2-1-3-9-20)24-15-21-10-5-11-22(16-24)27(21)23-13-18-6-4-7-19(12-18)14-23;7-5(8)4-2-1-3-6-4/h1-3,9-10,21-22,24-28H,4-8,11-20H2,(H,35,36);1-3,8-9,18-19,21-24H,4-7,10-17H2;4,6H,1-3H2,(H,7,8)/t21-,22+,24-,25+,26?,27?,28?;18-,19+,21-,22+,23?,24?;.
What are the key properties of 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid?
1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid has a molecular weight of 1068.30 g/mol, XLogP of 10.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159865843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).