[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate

C18H33NO2 — CID 162662735

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate
SMILESCCN(CC)CCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H33NO2/c1-6-19(7-2)12-8-9-16(20)21-15-13-14-10-11-18(15,5)17(14,3)4/h14-15H,6-13H2,1-5H3/t14-,15+,18+/m0/s1
InChIKeySNRCHEFAKWEWSK-HDMKZQKVSA-N
MW295.47 g/mol
LogP3.87
Rot. Bonds7

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate (PubChem CID 162662735) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate
PubChem CID162662735
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate
SMILESCCN(CC)CCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H33NO2/c1-6-19(7-2)12-8-9-16(20)21-15-13-14-10-11-18(15,5)17(14,3)4/h14-15H,6-13H2,1-5H3/t14-,15+,18+/m0/s1
InChIKeySNRCHEFAKWEWSK-HDMKZQKVSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate (CID 162662735) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate is CCN(CC)CCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate?
The InChIKey is SNRCHEFAKWEWSK-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H33NO2/c1-6-19(7-2)12-8-9-16(20)21-15-13-14-10-11-18(15,5)17(14,3)4/h14-15H,6-13H2,1-5H3/t14-,15+,18+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate has a molecular weight of 295.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(diethylamino)butanoate is sourced from PubChem (CID 162662735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).