2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid

C11H17NO4 — CID 82821881

IUPAC2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NC1CC2CCC1O2
InChIInChI=1S/C11H17NO4/c1-11(2,10(14)15)9(13)12-7-5-6-3-4-8(7)16-6/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKJRHNNRGEILATB-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.53
Rot. Bonds3

About 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid

2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid (PubChem CID 82821881) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid
PubChem CID82821881
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NC1CC2CCC1O2
InChIInChI=1S/C11H17NO4/c1-11(2,10(14)15)9(13)12-7-5-6-3-4-8(7)16-6/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKJRHNNRGEILATB-UHFFFAOYSA-N
XLogP0.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,2,3-trimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
CID 80721255
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
2-amino-3,3,3-trifluoro-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80719983
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
(2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
CID 80721257
2-hydroxy-2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
CID 104644781
tert-butyl N-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 97052837
2-(4-aminophenyl)-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80720551
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268
2-chloro-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131155558
(E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid
CID 80716686
(2R)-2-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80721261

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid (CID 82821881) is 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NC1CC2CCC1O2.
What is the InChIKey of 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid?
The InChIKey is KJRHNNRGEILATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,10(14)15)9(13)12-7-5-6-3-4-8(7)16-6/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid?
2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid is sourced from PubChem (CID 82821881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).