1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C24H29F2NO3 — CID 55910531

IUPAC1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cc(F)ccc1F
InChIInChI=1S/C24H29F2NO3/c1-14(19-10-18(25)4-5-20(19)26)30-22(28)21-3-2-6-27(21)23(29)24-11-15-7-16(12-24)9-17(8-15)13-24/h4-5,10,14-17,21H,2-3,6-9,11-13H2,1H3
InChIKeyADZYYDXMRZNTOC-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.78
Rot. Bonds4

About 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55910531) has the molecular formula C24H29F2NO3 and a molecular weight of 417.50 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55910531
Molecular FormulaC24H29F2NO3
Molecular Weight417.50 g/mol
Exact Mass417.21
IUPAC Name1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cc(F)ccc1F
InChIInChI=1S/C24H29F2NO3/c1-14(19-10-18(25)4-5-20(19)26)30-22(28)21-3-2-6-27(21)23(29)24-11-15-7-16(12-24)9-17(8-15)13-24/h4-5,10,14-17,21H,2-3,6-9,11-13H2,1H3
InChIKeyADZYYDXMRZNTOC-UHFFFAOYSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,5-difluorophenyl)ethyl 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

Related Compounds

(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
Benzyl 1-acetyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884675
Benzyl 1-acetyl-2-(4-fluoro-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884700
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791
4-(Trifluoromethyl)benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884871

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55910531) is 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is CC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ADZYYDXMRZNTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO3/c1-14(19-10-18(25)4-5-20(19)26)30-22(28)21-3-2-6-27(21)23(29)24-11-15-7-16(12-24)9-17(8-15)13-24/h4-5,10,14-17,21H,2-3,6-9,11-13H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55910531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).