(1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide

C7H11NO4 — CID 131124075

IUPAC(1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide
SMILESCO[C@H]1OC[C@H](C(N)=O)[C@@H]2O[C@H]12
InChIInChI=1S/C7H11NO4/c1-10-7-5-4(12-5)3(2-11-7)6(8)9/h3-5,7H,2H2,1H3,(H2,8,9)/t3-,4-,5-,7-/m0/s1
InChIKeyPWUPYHYRMUJIQL-FZTZQNQQSA-N
MW173.17 g/mol
LogP-1.14
Rot. Bonds2

About (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide

(1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide (PubChem CID 131124075) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide.

Molecular Properties

Compound Name(1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide
PubChem CID131124075
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide
SMILESCO[C@H]1OC[C@H](C(N)=O)[C@@H]2O[C@H]12
InChIInChI=1S/C7H11NO4/c1-10-7-5-4(12-5)3(2-11-7)6(8)9/h3-5,7H,2H2,1H3,(H2,8,9)/t3-,4-,5-,7-/m0/s1
InChIKeyPWUPYHYRMUJIQL-FZTZQNQQSA-N
XLogP-1.14
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide with MolForge

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Related Compounds

(1R,2R,4R,5S)-2,4-dimethoxy-3,6-dioxabicyclo[3.1.0]hexane
CID 129368437
(2S,3S,4S,5R,6S)-4-hydroxy-3,5,6-trimethoxyoxane-2-carboxamide
CID 22215484
dimethyl 2-(4-hydroxy-2-methoxyoxolan-3-yl)propanedioate
CID 69289154
(2R,5R)-5-methoxyoxane-2-carboxamide
CID 173141169
methyl 2-methoxy-2-[(2-methoxyoxetan-3-yl)amino]acetate
CID 148616336
(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263
(2R,3S,4S)-2-methoxyoxolane-3,4-diol
CID 130831872
(2R,3R,4S)-2-methoxyoxolane-3,4-diol
CID 14443636
(2S,4R,5R)-2-methoxyoxane-3,4,5-triol
CID 24802344
[(1R,3S,4R,5S,8S)-3,4-dimethoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 23263546
(2S,3S)-2-methoxyoxolane-3-carboxylic acid
CID 97303923
3,5-diamino-2-methoxyoxan-4-ol
CID 74817913

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide?
The IUPAC name of (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide (CID 131124075) is (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide.
What is the SMILES notation for (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide?
The canonical SMILES for (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide is CO[C@H]1OC[C@H](C(N)=O)[C@@H]2O[C@H]12.
What is the InChIKey of (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide?
The InChIKey is PWUPYHYRMUJIQL-FZTZQNQQSA-N. The full InChI is InChI=1S/C7H11NO4/c1-10-7-5-4(12-5)3(2-11-7)6(8)9/h3-5,7H,2H2,1H3,(H2,8,9)/t3-,4-,5-,7-/m0/s1.
What are the key properties of (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide?
(1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide has a molecular weight of 173.17 g/mol, XLogP of -1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptane-5-carboxamide is sourced from PubChem (CID 131124075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).