trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate

C21H23NO4 — CID 99811398

IUPACtrans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate
SMILESCN(C)c1cccc(COC(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H23NO4/c1-22(2)16-5-3-4-14(10-16)13-26-21(23)18-12-17(18)15-6-7-19-20(11-15)25-9-8-24-19/h3-7,10-11,17-18H,8-9,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyROHADDBISXGYSF-MSOLQXFVSA-N
MW353.42 g/mol
LogP3.37
Rot. Bonds5

About trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate

trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate (PubChem CID 99811398) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate
PubChem CID99811398
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nametrans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate
SMILESCN(C)c1cccc(COC(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H23NO4/c1-22(2)16-5-3-4-14(10-16)13-26-21(23)18-12-17(18)15-6-7-19-20(11-15)25-9-8-24-19/h3-7,10-11,17-18H,8-9,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyROHADDBISXGYSF-MSOLQXFVSA-N
XLogP3.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate (CID 99811398) is trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate is CN(C)c1cccc(COC(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate?
The InChIKey is ROHADDBISXGYSF-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H23NO4/c1-22(2)16-5-3-4-14(10-16)13-26-21(23)18-12-17(18)15-6-7-19-20(11-15)25-9-8-24-19/h3-7,10-11,17-18H,8-9,12-13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate?
trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[3-(dimethylamino)phenyl]methyl (1S,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 99811398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).