methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C13H23NO6 — CID 10989869

IUPACmethyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-11(16)14-9(10(15)17-6)8-7-18-13(4,5)19-8/h8-9H,7H2,1-6H3,(H,14,16)/t8-,9+/m1/s1
InChIKeyZPQKCEVGRNSFTD-BDAKNGLRSA-N
MW289.33 g/mol
LogP1.20
Rot. Bonds3

About methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 10989869) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID10989869
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Namemethyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-11(16)14-9(10(15)17-6)8-7-18-13(4,5)19-8/h8-9H,7H2,1-6H3,(H,14,16)/t8-,9+/m1/s1
InChIKeyZPQKCEVGRNSFTD-BDAKNGLRSA-N
XLogP1.20
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101265838
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11186180
methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11438503
methyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(propylamino)acetate
CID 165477461
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
methyl 2-(1-acetylazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 169194354
tert-butyl N-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 101026431
methyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 130024154
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
(2S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 132516469
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 10989869) is methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is ZPQKCEVGRNSFTD-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H23NO6/c1-12(2,3)20-11(16)14-9(10(15)17-6)8-7-18-13(4,5)19-8/h8-9H,7H2,1-6H3,(H,14,16)/t8-,9+/m1/s1.
What are the key properties of methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 289.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 10989869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).