amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine

C24H31N3O3 — CID 70290024

IUPACamino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine
SMILESNOC(=O)[C@]1(C(=O)CCCc2ccccc2)CCCN1.Nc1ccc2c(c1)CCC2
InChIInChI=1S/C15H20N2O3.C9H11N/c16-20-14(19)15(10-5-11-17-15)13(18)9-4-8-12-6-2-1-3-7-12;10-9-5-4-7-2-1-3-8(7)6-9/h1-3,6-7,17H,4-5,8-11,16H2;4-6H,1-3,10H2/t15-;/m1./s1
InChIKeyQUDZCDKBAORGCR-XFULWGLBSA-N
MW409.53 g/mol
LogP2.88
Rot. Bonds6

About amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine

amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine (PubChem CID 70290024) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound Nameamino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine
PubChem CID70290024
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nameamino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine
SMILESNOC(=O)[C@]1(C(=O)CCCc2ccccc2)CCCN1.Nc1ccc2c(c1)CCC2
InChIInChI=1S/C15H20N2O3.C9H11N/c16-20-14(19)15(10-5-11-17-15)13(18)9-4-8-12-6-2-1-3-7-12;10-9-5-4-7-2-1-3-8(7)6-9/h1-3,6-7,17H,4-5,8-11,16H2;4-6H,1-3,10H2/t15-;/m1./s1
InChIKeyQUDZCDKBAORGCR-XFULWGLBSA-N
XLogP2.88
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine?
The IUPAC name of amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine (CID 70290024) is amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine is NOC(=O)[C@]1(C(=O)CCCc2ccccc2)CCCN1.Nc1ccc2c(c1)CCC2.
What is the InChIKey of amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine?
The InChIKey is QUDZCDKBAORGCR-XFULWGLBSA-N. The full InChI is InChI=1S/C15H20N2O3.C9H11N/c16-20-14(19)15(10-5-11-17-15)13(18)9-4-8-12-6-2-1-3-7-12;10-9-5-4-7-2-1-3-8(7)6-9/h1-3,6-7,17H,4-5,8-11,16H2;4-6H,1-3,10H2/t15-;/m1./s1.
What are the key properties of amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine?
amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine has a molecular weight of 409.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino (2R)-2-(4-phenylbutanoyl)pyrrolidine-2-carboxylate;2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 70290024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).