tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate

C20H31NO7 — CID 102157333

IUPACtert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate
SMILESC=CCOc1c([C@@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)cc(OC)c(OC)c1C
InChIInChI=1S/C20H31NO7/c1-8-9-27-17-12(2)18(26-7)15(25-6)10-13(17)16(23)14(11-22)21-19(24)28-20(3,4)5/h8,10,14,16,22-23H,1,9,11H2,2-7H3,(H,21,24)/t14-,16-/m1/s1
InChIKeyIBWWJGJQKIXGRT-GDBMZVCRSA-N
MW397.47 g/mol
LogP2.50
Rot. Bonds9

About tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate

tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate (PubChem CID 102157333) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate
PubChem CID102157333
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Nametert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate
SMILESC=CCOc1c([C@@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)cc(OC)c(OC)c1C
InChIInChI=1S/C20H31NO7/c1-8-9-27-17-12(2)18(26-7)15(25-6)10-13(17)16(23)14(11-22)21-19(24)28-20(3,4)5/h8,10,14,16,22-23H,1,9,11H2,2-7H3,(H,21,24)/t14-,16-/m1/s1
InChIKeyIBWWJGJQKIXGRT-GDBMZVCRSA-N
XLogP2.50
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate (CID 102157333) is tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate is C=CCOc1c([C@@H](O)[C@@H](CO)NC(=O)OC(C)(C)C)cc(OC)c(OC)c1C.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate?
The InChIKey is IBWWJGJQKIXGRT-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H31NO7/c1-8-9-27-17-12(2)18(26-7)15(25-6)10-13(17)16(23)14(11-22)21-19(24)28-20(3,4)5/h8,10,14,16,22-23H,1,9,11H2,2-7H3,(H,21,24)/t14-,16-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate?
tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate has a molecular weight of 397.47 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate is sourced from PubChem (CID 102157333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).