ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate

C22H29N3O3 — CID 142376484

IUPACethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc2c(c1C)N(C)NN2C
InChIInChI=1S/C22H29N3O3/c1-6-28-21(27)12-19(16-8-7-14(2)17(11-16)13-26)18-9-10-20-22(15(18)3)25(5)23-24(20)4/h7-11,19,23,26H,6,12-13H2,1-5H3/t19-/m1/s1
InChIKeyWYJPVRWGTZKNRG-LJQANCHMSA-N
MW383.49 g/mol
LogP3.19
Rot. Bonds6

About ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate

ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate (PubChem CID 142376484) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate
PubChem CID142376484
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc2c(c1C)N(C)NN2C
InChIInChI=1S/C22H29N3O3/c1-6-28-21(27)12-19(16-8-7-14(2)17(11-16)13-26)18-9-10-20-22(15(18)3)25(5)23-24(20)4/h7-11,19,23,26H,6,12-13H2,1-5H3/t19-/m1/s1
InChIKeyWYJPVRWGTZKNRG-LJQANCHMSA-N
XLogP3.19
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate?
The IUPAC name of ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate (CID 142376484) is ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate is CCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc2c(c1C)N(C)NN2C.
What is the InChIKey of ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate?
The InChIKey is WYJPVRWGTZKNRG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-6-28-21(27)12-19(16-8-7-14(2)17(11-16)13-26)18-9-10-20-22(15(18)3)25(5)23-24(20)4/h7-11,19,23,26H,6,12-13H2,1-5H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate?
ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate has a molecular weight of 383.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate is sourced from PubChem (CID 142376484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).