2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid

C10H18N2O7 — CID 57178383

IUPAC2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1ON(OCC(=O)O)[C@@H]1CO
InChIInChI=1S/C10H18N2O7/c1-10(2,3)18-9(16)11-8-6(4-13)12(19-8)17-5-7(14)15/h6,8,13H,4-5H2,1-3H3,(H,11,16)(H,14,15)/t6-,8+/m1/s1
InChIKeyIHCNQYMRELLAAR-SVRRBLITSA-N
MW278.26 g/mol
LogP-0.54
Rot. Bonds5

About 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid

2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid (PubChem CID 57178383) has the molecular formula C10H18N2O7 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid
PubChem CID57178383
Molecular FormulaC10H18N2O7
Molecular Weight278.26 g/mol
Exact Mass278.11
IUPAC Name2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1ON(OCC(=O)O)[C@@H]1CO
InChIInChI=1S/C10H18N2O7/c1-10(2,3)18-9(16)11-8-6(4-13)12(19-8)17-5-7(14)15/h6,8,13H,4-5H2,1-3H3,(H,11,16)(H,14,15)/t6-,8+/m1/s1
InChIKeyIHCNQYMRELLAAR-SVRRBLITSA-N
XLogP-0.54
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid with MolForge

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Related Compounds

tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate
CID 167434773
2-[(2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetic acid
CID 18640037
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
CID 24774076
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
tert-butyl N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59854312
tert-butyl N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59779990
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
CID 131121227
[(3S,4S)-1-(2-methoxyacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamic acid
CID 69015121
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid (CID 57178383) is 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid is CC(C)(C)OC(=O)N[C@H]1ON(OCC(=O)O)[C@@H]1CO.
What is the InChIKey of 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid?
The InChIKey is IHCNQYMRELLAAR-SVRRBLITSA-N. The full InChI is InChI=1S/C10H18N2O7/c1-10(2,3)18-9(16)11-8-6(4-13)12(19-8)17-5-7(14)15/h6,8,13H,4-5H2,1-3H3,(H,11,16)(H,14,15)/t6-,8+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid?
2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid has a molecular weight of 278.26 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxazetidin-2-yl]oxyacetic acid is sourced from PubChem (CID 57178383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).