1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate

C14H23NO4 — CID 54348246

IUPAC1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate
SMILESCOC(=O)C(N)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C14H23NO4/c1-13(2)8-5-6-14(13,3)9(7-8)19-12(17)10(15)11(16)18-4/h8-10H,5-7,15H2,1-4H3
InChIKeyUDVBQHROSVJGTG-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.24
Rot. Bonds3

About 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate

1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate (PubChem CID 54348246) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate
PubChem CID54348246
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate
SMILESCOC(=O)C(N)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C14H23NO4/c1-13(2)8-5-6-14(13,3)9(7-8)19-12(17)10(15)11(16)18-4/h8-10H,5-7,15H2,1-4H3
InChIKeyUDVBQHROSVJGTG-UHFFFAOYSA-N
XLogP1.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]carbamate
CID 10453143
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
[(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)-4-amino-2-hydroxybutanoate
CID 114007057
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 23351447

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate?
The IUPAC name of 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate (CID 54348246) is 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate?
The canonical SMILES for 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate is COC(=O)C(N)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate?
The InChIKey is UDVBQHROSVJGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2)8-5-6-14(13,3)9(7-8)19-12(17)10(15)11(16)18-4/h8-10H,5-7,15H2,1-4H3.
What are the key properties of 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate?
1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate has a molecular weight of 269.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate is sourced from PubChem (CID 54348246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).