(1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine

C20H27N3O — CID 170752611

IUPAC(1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine
SMILESC[C@H]1C(NCCc2noc(-c3ccccc3)n2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C20H27N3O/c1-13-16-11-15(20(16,2)3)12-17(13)21-10-9-18-22-19(24-23-18)14-7-5-4-6-8-14/h4-8,13,15-17,21H,9-12H2,1-3H3/t13-,15+,16-,17?/m1/s1
InChIKeyKAKHFCVPBOBKNV-FGKSTEJMSA-N
MW325.46 g/mol
LogP3.94
Rot. Bonds5

About (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine

(1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine (PubChem CID 170752611) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine
PubChem CID170752611
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine
SMILESC[C@H]1C(NCCc2noc(-c3ccccc3)n2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C20H27N3O/c1-13-16-11-15(20(16,2)3)12-17(13)21-10-9-18-22-19(24-23-18)14-7-5-4-6-8-14/h4-8,13,15-17,21H,9-12H2,1-3H3/t13-,15+,16-,17?/m1/s1
InChIKeyKAKHFCVPBOBKNV-FGKSTEJMSA-N
XLogP3.94
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

trans-3-{[(1R)-1-{4-[5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl]Phenyl}ethyl]amino}cyclobutanecarboxylic acid
CID 42610387
2-[(2S,5R)-5-[4-[5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-2-yl]acetic acid
CID 44412416
4-(3-Butyl-[1,2,4]oxadiazol-5-yl)-N-(3,3-dimethyl-butyl)-benzamide
CID 9797557
N-(3,3-Dimethyl-butyl)-4-(3-phenyl-[1,2,4]oxadiazol-5-yl)-benzamide
CID 11078601
4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,2-dimethylcyclopentyl)methyl]benzamide
CID 21361503
N-[(2,2-dimethylcyclopentyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 21361566
N-[(2,2-dimethylcyclopentyl)methyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)benzamide
CID 21361571
3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole
CID 152688549
Cbp 307; cbp307
CID 139266790
(s)-4-(3-butyl-1,2,4-oxadiazol-5-yl)-N-(2,2-dimethylcyclopentylmethyl)benzamide
CID 9820033
4-(3-butyl-1,2,4-oxadiazol-5-yl)-N-[[(1R)-2,2-dimethylcyclopentyl]methyl]benzamide
CID 11057382
5-(4-Cyclohexylphenyl)-3-o-tolyl-1,2,4-oxadiazole
CID 44412908

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine (CID 170752611) is (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine is C[C@H]1C(NCCc2noc(-c3ccccc3)n2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine?
The InChIKey is KAKHFCVPBOBKNV-FGKSTEJMSA-N. The full InChI is InChI=1S/C20H27N3O/c1-13-16-11-15(20(16,2)3)12-17(13)21-10-9-18-22-19(24-23-18)14-7-5-4-6-8-14/h4-8,13,15-17,21H,9-12H2,1-3H3/t13-,15+,16-,17?/m1/s1.
What are the key properties of (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine?
(1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine has a molecular weight of 325.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 170752611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).