(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C23H28N2O4 — CID 55828983

IUPAC(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESNC(=O)c1cccc(OC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H28N2O4/c24-20(26)17-3-1-4-18(10-17)29-21(27)19-5-2-6-25(19)22(28)23-11-14-7-15(12-23)9-16(8-14)13-23/h1,3-4,10,14-16,19H,2,5-9,11-13H2,(H2,24,26)
InChIKeyIQVXKKRQUCYUMV-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.90
Rot. Bonds4

About (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55828983) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55828983
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESNC(=O)c1cccc(OC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H28N2O4/c24-20(26)17-3-1-4-18(10-17)29-21(27)19-5-2-6-25(19)22(28)23-11-14-7-15(12-23)9-16(8-14)13-23/h1,3-4,10,14-16,19H,2,5-9,11-13H2,(H2,24,26)
InChIKeyIQVXKKRQUCYUMV-UHFFFAOYSA-N
XLogP2.90
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55828983) is (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is NC(=O)c1cccc(OC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is IQVXKKRQUCYUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c24-20(26)17-3-1-4-18(10-17)29-21(27)19-5-2-6-25(19)22(28)23-11-14-7-15(12-23)9-16(8-14)13-23/h1,3-4,10,14-16,19H,2,5-9,11-13H2,(H2,24,26).
What are the key properties of (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55828983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).