5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]

C31H49N — CID 171439138

IUPAC5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]
SMILESCC(C)c1cccc(C(C)C)c1N1C(C(C)(C)C)C2(CC1(C)C)C1CC3CC(C1)CC2C3
InChIInChI=1S/C31H49N/c1-19(2)25-11-10-12-26(20(3)4)27(25)32-28(29(5,6)7)31(18-30(32,8)9)23-14-21-13-22(16-23)17-24(31)15-21/h10-12,19-24,28H,13-18H2,1-9H3
InChIKeyDCRODLAZJBPXLR-UHFFFAOYSA-N
MW435.74 g/mol
LogP8.78
Rot. Bonds3

About 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]

5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine] (PubChem CID 171439138) has the molecular formula C31H49N and a molecular weight of 435.74 g/mol. Its IUPAC name is 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine].

Molecular Properties

Compound Name5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]
PubChem CID171439138
Molecular FormulaC31H49N
Molecular Weight435.74 g/mol
Exact Mass435.39
IUPAC Name5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]
SMILESCC(C)c1cccc(C(C)C)c1N1C(C(C)(C)C)C2(CC1(C)C)C1CC3CC(C1)CC2C3
InChIInChI=1S/C31H49N/c1-19(2)25-11-10-12-26(20(3)4)27(25)32-28(29(5,6)7)31(18-30(32,8)9)23-14-21-13-22(16-23)17-24(31)15-21/h10-12,19-24,28H,13-18H2,1-9H3
InChIKeyDCRODLAZJBPXLR-UHFFFAOYSA-N
XLogP8.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine] with MolForge

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine
CID 132545970
1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane
CID 171439150
(5S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,5-pentamethylpyrrolidine
CID 155647792
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-yl]boranylideneborane
CID 102338200
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-ylidene]phosphanide
CID 139125846
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,4-dimethylimidazolidine
CID 71019583
5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine
CID 146673220
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidine
CID 171726440
2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
CID 139160540
1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium
CID 122202965
(4R)-1-[2,6-di(propan-2-yl)phenyl]-4-ethyl-2,2-dimethyl-4-propylpyrrolidine
CID 145493199

Frequently Asked Questions

What is the IUPAC name of 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]?
The IUPAC name of 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine] (CID 171439138) is 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine].
What is the SMILES notation for 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]?
The canonical SMILES for 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine] is CC(C)c1cccc(C(C)C)c1N1C(C(C)(C)C)C2(CC1(C)C)C1CC3CC(C1)CC2C3.
What is the InChIKey of 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]?
The InChIKey is DCRODLAZJBPXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N/c1-19(2)25-11-10-12-26(20(3)4)27(25)32-28(29(5,6)7)31(18-30(32,8)9)23-14-21-13-22(16-23)17-24(31)15-21/h10-12,19-24,28H,13-18H2,1-9H3.
What are the key properties of 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine]?
5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine] has a molecular weight of 435.74 g/mol, XLogP of 8.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-tert-butyl-1'-[2,6-di(propan-2-yl)phenyl]-2',2'-dimethylspiro[adamantane-2,4'-pyrrolidine] is sourced from PubChem (CID 171439138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).