3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H10NO5- — CID 22748563

IUPAC3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOCC1OC2CC(=O)N2C1C(=O)[O-]
InChIInChI=1S/C8H11NO5/c1-13-3-4-7(8(11)12)9-5(10)2-6(9)14-4/h4,6-7H,2-3H2,1H3,(H,11,12)/p-1
InChIKeySNSNBKLBARYHRD-UHFFFAOYSA-M
MW200.17 g/mol
LogP-2.29
Rot. Bonds3

About 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22748563) has the molecular formula C8H10NO5- and a molecular weight of 200.17 g/mol. Its IUPAC name is 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22748563
Molecular FormulaC8H10NO5-
Molecular Weight200.17 g/mol
Exact Mass200.06
IUPAC Name3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOCC1OC2CC(=O)N2C1C(=O)[O-]
InChIInChI=1S/C8H11NO5/c1-13-3-4-7(8(11)12)9-5(10)2-6(9)14-4/h4,6-7H,2-3H2,1H3,(H,11,12)/p-1
InChIKeySNSNBKLBARYHRD-UHFFFAOYSA-M
XLogP-2.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23708489
(2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 101002434
potassium (5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 129317596
7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 54545167
sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23699398
4,5-bis(methoxymethyl)-1,3-dioxolan-2-one
CID 18353942
(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 7061674
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione
CID 130348195
(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 25201844

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22748563) is 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is COCC1OC2CC(=O)N2C1C(=O)[O-].
What is the InChIKey of 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SNSNBKLBARYHRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO5/c1-13-3-4-7(8(11)12)9-5(10)2-6(9)14-4/h4,6-7H,2-3H2,1H3,(H,11,12)/p-1.
What are the key properties of 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 200.17 g/mol, XLogP of -2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22748563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).