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

C16H29NO6 — CID 101265838

IUPACmethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(C)C(NC(=O)OC(C)(C)C)C1COC(C)(C)O1
InChIInChI=1S/C16H29NO6/c1-14(2,3)23-13(19)17-11(15(4,5)12(18)20-8)10-9-21-16(6,7)22-10/h10-11H,9H2,1-8H3,(H,17,19)
InChIKeyXVGYYSNGXCKXGQ-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.23
Rot. Bonds4

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

methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 101265838) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID101265838
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Namemethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(C)C(NC(=O)OC(C)(C)C)C1COC(C)(C)O1
InChIInChI=1S/C16H29NO6/c1-14(2,3)23-13(19)17-11(15(4,5)12(18)20-8)10-9-21-16(6,7)22-10/h10-11H,9H2,1-8H3,(H,17,19)
InChIKeyXVGYYSNGXCKXGQ-UHFFFAOYSA-N
XLogP2.23
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10989869
methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11438503
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11186180
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
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
tert-butyl 2-[(1R,2R)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]acetate
CID 11260368
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate
CID 86705860
methyl 2-[(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]acetate
CID 102166668
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 101265838) is methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(C)(C)C(NC(=O)OC(C)(C)C)C1COC(C)(C)O1.
What is the InChIKey of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XVGYYSNGXCKXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-14(2,3)23-13(19)17-11(15(4,5)12(18)20-8)10-9-21-16(6,7)22-10/h10-11H,9H2,1-8H3,(H,17,19).
What are the key properties of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 331.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 101265838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).