[(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate

C24H29NO5 — CID 175567141

IUPAC[(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1ccc(Cc2ccc3c(c2)C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C24H29NO5/c1-15(28-22(27)25-23(2,3)4)18-10-7-16(8-11-18)13-17-9-12-20-19(14-17)21(26)30-24(5,6)29-20/h7-12,14-15H,13H2,1-6H3,(H,25,27)/t15-/m0/s1
InChIKeyFVNCJCNAJFTBEN-HNNXBMFYSA-N
MW411.50 g/mol
LogP5.15
Rot. Bonds4

About [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate

[(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate (PubChem CID 175567141) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate
PubChem CID175567141
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1ccc(Cc2ccc3c(c2)C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C24H29NO5/c1-15(28-22(27)25-23(2,3)4)18-10-7-16(8-11-18)13-17-9-12-20-19(14-17)21(26)30-24(5,6)29-20/h7-12,14-15H,13H2,1-6H3,(H,25,27)/t15-/m0/s1
InChIKeyFVNCJCNAJFTBEN-HNNXBMFYSA-N
XLogP5.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate (CID 175567141) is [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate is C[C@H](OC(=O)NC(C)(C)C)c1ccc(Cc2ccc3c(c2)C(=O)OC(C)(C)O3)cc1.
What is the InChIKey of [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate?
The InChIKey is FVNCJCNAJFTBEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-15(28-22(27)25-23(2,3)4)18-10-7-16(8-11-18)13-17-9-12-20-19(14-17)21(26)30-24(5,6)29-20/h7-12,14-15H,13H2,1-6H3,(H,25,27)/t15-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate?
[(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate has a molecular weight of 411.50 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175567141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).