ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid

C22H36N2O8 — CID 2997994

IUPACethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CC(O)COCC2=CCC3CC2C3(C)C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H34N2O4.C2H2O4/c1-4-26-19(24)22-9-7-21(8-10-22)12-17(23)14-25-13-15-5-6-16-11-18(15)20(16,2)3;3-1(4)2(5)6/h5,16-18,23H,4,6-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHFDDTZQHKRLOHR-UHFFFAOYSA-N
MW456.54 g/mol
LogP1.29
Rot. Bonds7

About ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid

ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid (PubChem CID 2997994) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid
PubChem CID2997994
Molecular FormulaC22H36N2O8
Molecular Weight456.54 g/mol
Exact Mass456.25
IUPAC Nameethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(CC(O)COCC2=CCC3CC2C3(C)C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H34N2O4.C2H2O4/c1-4-26-19(24)22-9-7-21(8-10-22)12-17(23)14-25-13-15-5-6-16-11-18(15)20(16,2)3;3-1(4)2(5)6/h5,16-18,23H,4,6-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHFDDTZQHKRLOHR-UHFFFAOYSA-N
XLogP1.29
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 32866284
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol
CID 110882493
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol
CID 60501626
(3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide
CID 100880768
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 78782768
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate;hydrochloride
CID 2770557
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate chloride
CID 46863744
(2S)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 124783377
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 2116143
ethyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate
CID 1039020
(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-2-ol
CID 129419971
(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 99849333

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid (CID 2997994) is ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid is CCOC(=O)N1CCN(CC(O)COCC2=CCC3CC2C3(C)C)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid?
The InChIKey is HFDDTZQHKRLOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4.C2H2O4/c1-4-26-19(24)22-9-7-21(8-10-22)12-17(23)14-25-13-15-5-6-16-11-18(15)20(16,2)3;3-1(4)2(5)6/h5,16-18,23H,4,6-14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid?
ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid has a molecular weight of 456.54 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 2997994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).