methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate

C14H21NO8 — CID 10903659

IUPACmethyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@H]1OC(=O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO8/c1-7(16)21-11(12(18)20-5)10-8(6-9(17)22-10)15-13(19)23-14(2,3)4/h8,10-11H,6H2,1-5H3,(H,15,19)/t8-,10-,11-/m0/s1
InChIKeyNUMTYTHAFFLOLJ-LSJOCFKGSA-N
MW331.32 g/mol
LogP0.30
Rot. Bonds4

About methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate

methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate (PubChem CID 10903659) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate
PubChem CID10903659
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Namemethyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@H]1OC(=O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO8/c1-7(16)21-11(12(18)20-5)10-8(6-9(17)22-10)15-13(19)23-14(2,3)4/h8,10-11H,6H2,1-5H3,(H,15,19)/t8-,10-,11-/m0/s1
InChIKeyNUMTYTHAFFLOLJ-LSJOCFKGSA-N
XLogP0.30
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate with MolForge

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Related Compounds

[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate
CID 14704480
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(2R,3R,4R)-2-(furan-2-yl)-6-oxo-3-propan-2-yloxan-4-yl]carbamate
CID 102275467
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate
CID 25222820
[2-methyl-1-(3-methyl-5-oxooxolan-2-yl)propyl] acetate
CID 155198619
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
CID 58911914
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 70803855

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate (CID 10903659) is methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate is COC(=O)[C@@H](OC(C)=O)[C@H]1OC(=O)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate?
The InChIKey is NUMTYTHAFFLOLJ-LSJOCFKGSA-N. The full InChI is InChI=1S/C14H21NO8/c1-7(16)21-11(12(18)20-5)10-8(6-9(17)22-10)15-13(19)23-14(2,3)4/h8,10-11H,6H2,1-5H3,(H,15,19)/t8-,10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate?
methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate has a molecular weight of 331.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-2-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]acetate is sourced from PubChem (CID 10903659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).