[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate

C17H25NO4 — CID 23351447

IUPAC[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESC[C@H](C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)N1C(=O)CCC1=O
InChIInChI=1S/C17H25NO4/c1-10(18-13(19)5-6-14(18)20)15(21)22-12-9-11-7-8-17(12,4)16(11,2)3/h10-12H,5-9H2,1-4H3/t10-,11-,12+,17-/m1/s1
InChIKeyCAIWYMGIEAWTLN-YXPOGWMNSA-N
MW307.39 g/mol
LogP2.28
Rot. Bonds3

About [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate (PubChem CID 23351447) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate
PubChem CID23351447
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESC[C@H](C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)N1C(=O)CCC1=O
InChIInChI=1S/C17H25NO4/c1-10(18-13(19)5-6-14(18)20)15(21)22-12-9-11-7-8-17(12,4)16(11,2)3/h10-12H,5-9H2,1-4H3/t10-,11-,12+,17-/m1/s1
InChIKeyCAIWYMGIEAWTLN-YXPOGWMNSA-N
XLogP2.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate
CID 54348246
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate
CID 166031079
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-4-amino-2-hydroxybutanoate
CID 114007057

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate?
The IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate (CID 23351447) is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate?
The canonical SMILES for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate is C[C@H](C(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)N1C(=O)CCC1=O.
What is the InChIKey of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate?
The InChIKey is CAIWYMGIEAWTLN-YXPOGWMNSA-N. The full InChI is InChI=1S/C17H25NO4/c1-10(18-13(19)5-6-14(18)20)15(21)22-12-9-11-7-8-17(12,4)16(11,2)3/h10-12H,5-9H2,1-4H3/t10-,11-,12+,17-/m1/s1.
What are the key properties of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate?
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate has a molecular weight of 307.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 23351447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).