[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate

C28H46NO5+ — CID 99992944

IUPAC[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CCOCC1)C2
InChIInChI=1S/C28H46NO5/c1-25(2)19-7-9-27(25,5)21(15-19)33-23(30)17-29(11-13-32-14-12-29)18-24(31)34-22-16-20-8-10-28(22,6)26(20,3)4/h19-22H,7-18H2,1-6H3/q+1/t19-,20+,21-,22+,27+,28-
InChIKeyZCAUOVGMFSRWCT-WZBGMGQQSA-N
MW476.68 g/mol
LogP4.35
Rot. Bonds6

About [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate (PubChem CID 99992944) has the molecular formula C28H46NO5+ and a molecular weight of 476.68 g/mol. Its IUPAC name is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate.

Molecular Properties

Compound Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate
PubChem CID99992944
Molecular FormulaC28H46NO5+
Molecular Weight476.68 g/mol
Exact Mass476.34
IUPAC Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CCOCC1)C2
InChIInChI=1S/C28H46NO5/c1-25(2)19-7-9-27(25,5)21(15-19)33-23(30)17-29(11-13-32-14-12-29)18-24(31)34-22-16-20-8-10-28(22,6)26(20,3)4/h19-22H,7-18H2,1-6H3/q+1/t19-,20+,21-,22+,27+,28-
InChIKeyZCAUOVGMFSRWCT-WZBGMGQQSA-N
XLogP4.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-morpholin-4-ylacetate
CID 4689531
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-propan-2-ylsulfanylacetate
CID 112725634
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
CID 7437772
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1-methoxycyclobutyl)acetate
CID 103557171
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate?
The IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate (CID 99992944) is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate.
What is the SMILES notation for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate?
The canonical SMILES for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(CC(=O)O[C@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CCOCC1)C2.
What is the InChIKey of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate?
The InChIKey is ZCAUOVGMFSRWCT-WZBGMGQQSA-N. The full InChI is InChI=1S/C28H46NO5/c1-25(2)19-7-9-27(25,5)21(15-19)33-23(30)17-29(11-13-32-14-12-29)18-24(31)34-22-16-20-8-10-28(22,6)26(20,3)4/h19-22H,7-18H2,1-6H3/q+1/t19-,20+,21-,22+,27+,28-.
What are the key properties of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate?
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate has a molecular weight of 476.68 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[2-oxo-2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]morpholin-4-ium-4-yl]acetate is sourced from PubChem (CID 99992944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).