(3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid

C21H25F2N3O4 — CID 67479987

IUPAC(3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3CC(C1)C(C1[C@@H](Oc4ncc(F)cc4F)CCN1C(=O)O)[C@@H](C3)C2
InChIInChI=1S/C21H25F2N3O4/c22-13-5-14(23)18(25-9-13)30-15-1-2-26(20(28)29)17(15)16-11-3-10-4-12(16)8-21(6-10,7-11)19(24)27/h5,9-12,15-17H,1-4,6-8H2,(H2,24,27)(H,28,29)/t10?,11-,12?,15-,16?,17?,21?/m0/s1
InChIKeyVDZMVXOQLOKKED-MTESSMRESA-N
MW421.44 g/mol
LogP2.79
Rot. Bonds4

About (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid

(3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid (PubChem CID 67479987) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
PubChem CID67479987
Molecular FormulaC21H25F2N3O4
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name(3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
SMILESNC(=O)C12CC3CC(C1)C(C1[C@@H](Oc4ncc(F)cc4F)CCN1C(=O)O)[C@@H](C3)C2
InChIInChI=1S/C21H25F2N3O4/c22-13-5-14(23)18(25-9-13)30-15-1-2-26(20(28)29)17(15)16-11-3-10-4-12(16)8-21(6-10,7-11)19(24)27/h5,9-12,15-17H,1-4,6-8H2,(H2,24,27)(H,28,29)/t10?,11-,12?,15-,16?,17?,21?/m0/s1
InChIKeyVDZMVXOQLOKKED-MTESSMRESA-N
XLogP2.79
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid 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

(3R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-imidazo[1,2-b]pyridazin-6-yloxypyrrolidine-1-carboxylic acid
CID 67480111
2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431848
(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
CID 89431794
(5-carbamoyl-2-adamantyl) (3R)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58254888
(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431877
3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
CID 89431911
(5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 58171522
(5-carbamoyl-2-adamantyl) 3-(2-methylpyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 58171585
4-[(3,5-difluoro-2-pyridinyl)oxy]cyclohexan-1-amine
CID 102729336
3,5-difluoro-2-pyrrolidin-3-yloxypyridine
CID 67479860
(3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide
CID 46183410
2-cycloheptyloxy-5-fluoropyridine-3-carboxylic acid
CID 114034132

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid (CID 67479987) is (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid is NC(=O)C12CC3CC(C1)C(C1[C@@H](Oc4ncc(F)cc4F)CCN1C(=O)O)[C@@H](C3)C2.
What is the InChIKey of (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid?
The InChIKey is VDZMVXOQLOKKED-MTESSMRESA-N. The full InChI is InChI=1S/C21H25F2N3O4/c22-13-5-14(23)18(25-9-13)30-15-1-2-26(20(28)29)17(15)16-11-3-10-4-12(16)8-21(6-10,7-11)19(24)27/h5,9-12,15-17H,1-4,6-8H2,(H2,24,27)(H,28,29)/t10?,11-,12?,15-,16?,17?,21?/m0/s1.
What are the key properties of (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid?
(3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 421.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67479987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).