(2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C23H26N2O3 — CID 31482899

IUPAC(2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESN#Cc1ccccc1OC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N2O3/c24-14-18-4-1-2-6-20(18)28-21(26)19-5-3-7-25(19)22(27)23-11-15-8-16(12-23)10-17(9-15)13-23/h1-2,4,6,15-17,19H,3,5,7-13H2/t15?,16?,17?,19-,23?/m1/s1
InChIKeyOBYOBHFALZFIRA-YLSHDAJPSA-N
MW378.47 g/mol
LogP3.67
Rot. Bonds3

About (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

(2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 31482899) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID31482899
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESN#Cc1ccccc1OC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N2O3/c24-14-18-4-1-2-6-20(18)28-21(26)19-5-3-7-25(19)22(27)23-11-15-8-16(12-23)10-17(9-15)13-23/h1-2,4,6,15-17,19H,3,5,7-13H2/t15?,16?,17?,19-,23?/m1/s1
InChIKeyOBYOBHFALZFIRA-YLSHDAJPSA-N
XLogP3.67
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate 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 (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 31482899) is (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is N#Cc1ccccc1OC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is OBYOBHFALZFIRA-YLSHDAJPSA-N. The full InChI is InChI=1S/C23H26N2O3/c24-14-18-4-1-2-6-20(18)28-21(26)19-5-3-7-25(19)22(27)23-11-15-8-16(12-23)10-17(9-15)13-23/h1-2,4,6,15-17,19H,3,5,7-13H2/t15?,16?,17?,19-,23?/m1/s1.
What are the key properties of (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
(2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 31482899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).