methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate

C7H13NO4 — CID 167726084

IUPACmethyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate
SMILESCOC(=O)[C@@]1(N)CCOC[C@H]1O
InChIInChI=1S/C7H13NO4/c1-11-6(10)7(8)2-3-12-4-5(7)9/h5,9H,2-4,8H2,1H3/t5-,7-/m1/s1
InChIKeyFMCURUHZEOCTJH-IYSWYEEDSA-N
MW175.18 g/mol
LogP-1.36
Rot. Bonds1

About methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate

methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate (PubChem CID 167726084) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate
PubChem CID167726084
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namemethyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate
SMILESCOC(=O)[C@@]1(N)CCOC[C@H]1O
InChIInChI=1S/C7H13NO4/c1-11-6(10)7(8)2-3-12-4-5(7)9/h5,9H,2-4,8H2,1H3/t5-,7-/m1/s1
InChIKeyFMCURUHZEOCTJH-IYSWYEEDSA-N
XLogP-1.36
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 60796151
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(4-methoxycarbonyloxan-4-yl)azanium
CID 34178932
4-(methoxymethyl)-4-methyloxan-3-ol
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methyl 1-amino-2-methoxycyclohexane-1-carboxylate
CID 106872967
trans-methyl (1S,2R)-1-amino-2-propan-2-ylcyclobutane-1-carboxylate
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methyl (3S)-3-methoxyoxolane-3-carboxylate
CID 125113070
tert-butyl N-[[(3R,4R)-3,4-dihydroxyoxan-4-yl]methyl]carbamate;osmium
CID 175946854
methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate
CID 165497125
oxolan-3-yl 1-aminocyclopropane-1-carboxylate
CID 65453525
methyl 1-(1,4-dioxane-2-carbonylamino)cycloheptane-1-carboxylate
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(3,5-dimethylcyclohexyl) 3-aminooxolane-3-carboxylate
CID 64890439

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate?
The IUPAC name of methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate (CID 167726084) is methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate is COC(=O)[C@@]1(N)CCOC[C@H]1O.
What is the InChIKey of methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate?
The InChIKey is FMCURUHZEOCTJH-IYSWYEEDSA-N. The full InChI is InChI=1S/C7H13NO4/c1-11-6(10)7(8)2-3-12-4-5(7)9/h5,9H,2-4,8H2,1H3/t5-,7-/m1/s1.
What are the key properties of methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate?
methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate has a molecular weight of 175.18 g/mol, XLogP of -1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-amino-3-hydroxyoxane-4-carboxylate is sourced from PubChem (CID 167726084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).