(5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C21H28FN3O2 — CID 58254865

IUPAC(5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCC12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ncccc4F)C1)C(C3)C2
InChIInChI=1S/C21H28FN3O2/c1-21-9-13-7-14(10-21)18(15(8-13)11-21)27-20(26)25-6-4-16(12-25)24-19-17(22)3-2-5-23-19/h2-3,5,13-16,18H,4,6-12H2,1H3,(H,23,24)/t13?,14?,15?,16-,18?,21?/m1/s1
InChIKeyJOOKCSKMUZVQDW-USLFEMCHSA-N
MW373.47 g/mol
LogP4.06
Rot. Bonds3

About (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

(5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 58254865) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID58254865
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name(5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCC12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ncccc4F)C1)C(C3)C2
InChIInChI=1S/C21H28FN3O2/c1-21-9-13-7-14(10-21)18(15(8-13)11-21)27-20(26)25-6-4-16(12-25)24-19-17(22)3-2-5-23-19/h2-3,5,13-16,18H,4,6-12H2,1H3,(H,23,24)/t13?,14?,15?,16-,18?,21?/m1/s1
InChIKeyJOOKCSKMUZVQDW-USLFEMCHSA-N
XLogP4.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(R)-3-(3-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52940895
(R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52941059
(S)-3-(3-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52942119
(S)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52947710
(R)-3-(6-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52948169
(R)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52948925
(R)-3-(4-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52940907
(S)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52943442
(S)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52944600
(R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester
CID 52947102
(5-formamido-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58254790
(5-Carbamoyl-2-adamantyl) 3-[methyl-[3-(trifluoromethyl)pyridin-2-yl]amino]pyrrolidine-1-carboxylate
CID 58254801

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 58254865) is (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is CC12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ncccc4F)C1)C(C3)C2.
What is the InChIKey of (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is JOOKCSKMUZVQDW-USLFEMCHSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-21-9-13-7-14(10-21)18(15(8-13)11-21)27-20(26)25-6-4-16(12-25)24-19-17(22)3-2-5-23-19/h2-3,5,13-16,18H,4,6-12H2,1H3,(H,23,24)/t13?,14?,15?,16-,18?,21?/m1/s1.
What are the key properties of (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
(5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-adamantyl) (3R)-3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58254865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).