(1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide

C20H29NO — CID 162674173

IUPAC(1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide
SMILESCC1(C)[C@H]2CC=C(C(=O)NC34CC5CC(CC(C5)C3)C4)[C@@H]1C2
InChIInChI=1S/C20H29NO/c1-19(2)15-3-4-16(17(19)8-15)18(22)21-20-9-12-5-13(10-20)7-14(6-12)11-20/h4,12-15,17H,3,5-11H2,1-2H3,(H,21,22)/t12?,13?,14?,15-,17-,20?/m0/s1
InChIKeyWSCWHKRKVVVNMG-ZZPDFDGGSA-N
MW299.46 g/mol
LogP4.06
Rot. Bonds2

About (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide

(1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide (PubChem CID 162674173) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide
PubChem CID162674173
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide
SMILESCC1(C)[C@H]2CC=C(C(=O)NC34CC5CC(CC(C5)C3)C4)[C@@H]1C2
InChIInChI=1S/C20H29NO/c1-19(2)15-3-4-16(17(19)8-15)18(22)21-20-9-12-5-13(10-20)7-14(6-12)11-20/h4,12-15,17H,3,5-11H2,1-2H3,(H,21,22)/t12?,13?,14?,15-,17-,20?/m0/s1
InChIKeyWSCWHKRKVVVNMG-ZZPDFDGGSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide
CID 150781593
(1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide
CID 151893748
N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-2-carboxamide
CID 152137125
N-(1-adamantyl)-3,7-dimethyloct-6-enamide
CID 162655498
N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide
CID 162669685
(1S,5R)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide
CID 172439083
N-[2-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide
CID 172457375
N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide
CID 172457591
N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
CID 132562388
(4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
CID 134938911
5-methyl-N-(2-methylbutan-2-yl)-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
CID 146167014
N-(1-adamantyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 42892966

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide (CID 162674173) is (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide is CC1(C)[C@H]2CC=C(C(=O)NC34CC5CC(CC(C5)C3)C4)[C@@H]1C2.
What is the InChIKey of (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide?
The InChIKey is WSCWHKRKVVVNMG-ZZPDFDGGSA-N. The full InChI is InChI=1S/C20H29NO/c1-19(2)15-3-4-16(17(19)8-15)18(22)21-20-9-12-5-13(10-20)7-14(6-12)11-20/h4,12-15,17H,3,5-11H2,1-2H3,(H,21,22)/t12?,13?,14?,15-,17-,20?/m0/s1.
What are the key properties of (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide?
(1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide has a molecular weight of 299.46 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(1-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 162674173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).