tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate

C21H29NO7 — CID 135056805

IUPACtert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate
SMILESCOc1cc(OC)cc([C@@H](CC2=CC(=O)OC(C)(C)O2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H29NO7/c1-20(2,3)29-19(24)22-17(11-16-12-18(23)28-21(4,5)27-16)13-8-14(25-6)10-15(9-13)26-7/h8-10,12,17H,11H2,1-7H3,(H,22,24)/t17-/m1/s1
InChIKeyUIMLSGSBZXNUQE-QGZVFWFLSA-N
MW407.46 g/mol
LogP3.85
Rot. Bonds6

About tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate

tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate (PubChem CID 135056805) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate
PubChem CID135056805
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Nametert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate
SMILESCOc1cc(OC)cc([C@@H](CC2=CC(=O)OC(C)(C)O2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H29NO7/c1-20(2,3)29-19(24)22-17(11-16-12-18(23)28-21(4,5)27-16)13-8-14(25-6)10-15(9-13)26-7/h8-10,12,17H,11H2,1-7H3,(H,22,24)/t17-/m1/s1
InChIKeyUIMLSGSBZXNUQE-QGZVFWFLSA-N
XLogP3.85
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate with MolForge

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Related Compounds

methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[2-amino-1-(2,4-dimethoxyphenyl)ethyl]carbamate
CID 24688569
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165440520
6-[(Z,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybut-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 134931361
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
tert-butyl N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamate
CID 95318789
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate (CID 135056805) is tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate is COc1cc(OC)cc([C@@H](CC2=CC(=O)OC(C)(C)O2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate?
The InChIKey is UIMLSGSBZXNUQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29NO7/c1-20(2,3)29-19(24)22-17(11-16-12-18(23)28-21(4,5)27-16)13-8-14(25-6)10-15(9-13)26-7/h8-10,12,17H,11H2,1-7H3,(H,22,24)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate has a molecular weight of 407.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)ethyl]carbamate is sourced from PubChem (CID 135056805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).