[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate

C21H33NO2 — CID 101152253

IUPAC[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate
SMILESCCC[C@H](CCC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2)n1cccc1
InChIInChI=1S/C21H33NO2/c1-5-8-17(22-13-6-7-14-22)9-10-18(23)24-19-20(2,3)16-11-12-21(19,4)15-16/h6-7,13-14,16-17,19H,5,8-12,15H2,1-4H3/t16-,17+,19-,21+/m0/s1
InChIKeyGRDPZFOMEZWGNS-ZDWTUXFCSA-N
MW331.50 g/mol
LogP5.37
Rot. Bonds7

About [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate

[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate (PubChem CID 101152253) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate.

Molecular Properties

Compound Name[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate
PubChem CID101152253
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate
SMILESCCC[C@H](CCC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2)n1cccc1
InChIInChI=1S/C21H33NO2/c1-5-8-17(22-13-6-7-14-22)9-10-18(23)24-19-20(2,3)16-11-12-21(19,4)15-16/h6-7,13-14,16-17,19H,5,8-12,15H2,1-4H3/t16-,17+,19-,21+/m0/s1
InChIKeyGRDPZFOMEZWGNS-ZDWTUXFCSA-N
XLogP5.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate with MolForge

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Launch Full Analysis

Related Compounds

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
CID 14518144
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 86119234
trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate
CID 101216321
O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate
CID 130018039
methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate
CID 164686159
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate
CID 102122902
(2R)-1-[di(propan-2-yl)amino]-3-[[(1S,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124765190
1-(3,5-dimethylpiperidin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3405228
1-[di(propan-2-yl)amino]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
CID 45283722
(1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane
CID 101138228
(2R)-1-(4-methylpiperidin-1-yl)-3-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124893223

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate?
The IUPAC name of [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate (CID 101152253) is [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate.
What is the SMILES notation for [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate?
The canonical SMILES for [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate is CCC[C@H](CCC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2)n1cccc1.
What is the InChIKey of [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate?
The InChIKey is GRDPZFOMEZWGNS-ZDWTUXFCSA-N. The full InChI is InChI=1S/C21H33NO2/c1-5-8-17(22-13-6-7-14-22)9-10-18(23)24-19-20(2,3)16-11-12-21(19,4)15-16/h6-7,13-14,16-17,19H,5,8-12,15H2,1-4H3/t16-,17+,19-,21+/m0/s1.
What are the key properties of [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate?
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate has a molecular weight of 331.50 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate is sourced from PubChem (CID 101152253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).