N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride

C10H21ClN2O7 — CID 159697689

IUPACN-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride
SMILESCNOC.CON(C)C(=O)[C@@H]1CO1.Cl.O=C(O)[C@@H]1CO1
InChIInChI=1S/C5H9NO3.C3H4O3.C2H7NO.ClH/c1-6(8-2)5(7)4-3-9-4;4-3(5)2-1-6-2;1-3-4-2;/h4H,3H2,1-2H3;2H,1H2,(H,4,5);3H,1-2H3;1H/t4-;2-;;/m00../s1
InChIKeySLXQDIZLFVLEMZ-UDSFRJCUSA-N
MW316.74 g/mol
LogP-0.94
Rot. Bonds4

About N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride

N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride (PubChem CID 159697689) has the molecular formula C10H21ClN2O7 and a molecular weight of 316.74 g/mol. Its IUPAC name is N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound NameN-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride
PubChem CID159697689
Molecular FormulaC10H21ClN2O7
Molecular Weight316.74 g/mol
Exact Mass316.10
IUPAC NameN-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride
SMILESCNOC.CON(C)C(=O)[C@@H]1CO1.Cl.O=C(O)[C@@H]1CO1
InChIInChI=1S/C5H9NO3.C3H4O3.C2H7NO.ClH/c1-6(8-2)5(7)4-3-9-4;4-3(5)2-1-6-2;1-3-4-2;/h4H,3H2,1-2H3;2H,1H2,(H,4,5);3H,1-2H3;1H/t4-;2-;;/m00../s1
InChIKeySLXQDIZLFVLEMZ-UDSFRJCUSA-N
XLogP-0.94
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride?
The IUPAC name of N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride (CID 159697689) is N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride?
The canonical SMILES for N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride is CNOC.CON(C)C(=O)[C@@H]1CO1.Cl.O=C(O)[C@@H]1CO1.
What is the InChIKey of N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride?
The InChIKey is SLXQDIZLFVLEMZ-UDSFRJCUSA-N. The full InChI is InChI=1S/C5H9NO3.C3H4O3.C2H7NO.ClH/c1-6(8-2)5(7)4-3-9-4;4-3(5)2-1-6-2;1-3-4-2;/h4H,3H2,1-2H3;2H,1H2,(H,4,5);3H,1-2H3;1H/t4-;2-;;/m00../s1.
What are the key properties of N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride?
N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride has a molecular weight of 316.74 g/mol, XLogP of -0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxymethanamine;(2S)-N-methoxy-N-methyloxirane-2-carboxamide;(2S)-oxirane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159697689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).