N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide

C21H31NO — CID 162669685

IUPACN-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide
SMILESCC1(C)[C@H]2CC=C(CNC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]1C2
InChIInChI=1S/C21H31NO/c1-20(2)17-4-3-16(18(20)8-17)12-22-19(23)21-9-13-5-14(10-21)7-15(6-13)11-21/h3,13-15,17-18H,4-12H2,1-2H3,(H,22,23)/t13?,14?,15?,17-,18-,21?/m0/s1
InChIKeyRRMRUNJKRLKQAX-QUUFEMHMSA-N
MW313.49 g/mol
LogP4.31
Rot. Bonds3

About N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide

N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide (PubChem CID 162669685) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide
PubChem CID162669685
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC NameN-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide
SMILESCC1(C)[C@H]2CC=C(CNC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]1C2
InChIInChI=1S/C21H31NO/c1-20(2)17-4-3-16(18(20)8-17)12-22-19(23)21-9-13-5-14(10-21)7-15(6-13)11-21/h3,13-15,17-18H,4-12H2,1-2H3,(H,22,23)/t13?,14?,15?,17-,18-,21?/m0/s1
InChIKeyRRMRUNJKRLKQAX-QUUFEMHMSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide (CID 162669685) is N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide is CC1(C)[C@H]2CC=C(CNC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]1C2.
What is the InChIKey of N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide?
The InChIKey is RRMRUNJKRLKQAX-QUUFEMHMSA-N. The full InChI is InChI=1S/C21H31NO/c1-20(2)17-4-3-16(18(20)8-17)12-22-19(23)21-9-13-5-14(10-21)7-15(6-13)11-21/h3,13-15,17-18H,4-12H2,1-2H3,(H,22,23)/t13?,14?,15?,17-,18-,21?/m0/s1.
What are the key properties of N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide?
N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide has a molecular weight of 313.49 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 162669685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).