(5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate

C23H30N4O2 — CID 58171580

IUPAC(5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate
SMILESCC12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ccc(C#N)cc4N)C1)C(C3)C2
InChIInChI=1S/C23H30N4O2/c1-23-9-15-6-16(10-23)21(17(7-15)11-23)29-22(28)27-5-4-18(13-27)26-20-3-2-14(12-24)8-19(20)25/h2-3,8,15-18,21,26H,4-7,9-11,13,25H2,1H3/t15?,16?,17?,18-,21?,23?/m1/s1
InChIKeyHNWBSJGMCWCBQX-POLXELRWSA-N
MW394.52 g/mol
LogP3.98
Rot. Bonds3

About (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate

(5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate (PubChem CID 58171580) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate
PubChem CID58171580
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate
SMILESCC12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ccc(C#N)cc4N)C1)C(C3)C2
InChIInChI=1S/C23H30N4O2/c1-23-9-15-6-16(10-23)21(17(7-15)11-23)29-22(28)27-5-4-18(13-27)26-20-3-2-14(12-24)8-19(20)25/h2-3,8,15-18,21,26H,4-7,9-11,13,25H2,1H3/t15?,16?,17?,18-,21?,23?/m1/s1
InChIKeyHNWBSJGMCWCBQX-POLXELRWSA-N
XLogP3.98
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155545
(5-hydroxy-4-iodo-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66883818
(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 76747223
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-[(6-cyanopyridazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 66883688
(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155519
[(1R)-5-methoxycarbonyl-2-adamantyl] 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155516
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67479724
3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 123329892
(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 58254796
[(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 66884371

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate?
The IUPAC name of (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate (CID 58171580) is (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate is CC12CC3CC(C1)C(OC(=O)N1CC[C@@H](Nc4ccc(C#N)cc4N)C1)C(C3)C2.
What is the InChIKey of (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate?
The InChIKey is HNWBSJGMCWCBQX-POLXELRWSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-23-9-15-6-16(10-23)21(17(7-15)11-23)29-22(28)27-5-4-18(13-27)26-20-3-2-14(12-24)8-19(20)25/h2-3,8,15-18,21,26H,4-7,9-11,13,25H2,1H3/t15?,16?,17?,18-,21?,23?/m1/s1.
What are the key properties of (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate?
(5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-adamantyl) (3R)-3-(2-amino-4-cyanoanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).