tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate

C22H28FNO3 — CID 156599465

IUPACtert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate
SMILESCc1cc(F)ccc1O[C@H](CCN(C)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H28FNO3/c1-16-15-18(23)11-12-19(16)26-20(17-9-7-6-8-10-17)13-14-24(5)21(25)27-22(2,3)4/h6-12,15,20H,13-14H2,1-5H3/t20-/m1/s1
InChIKeyTXNZGOTVRLPJQG-HXUWFJFHSA-N
MW373.47 g/mol
LogP5.51
Rot. Bonds6

About tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate

tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate (PubChem CID 156599465) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate
PubChem CID156599465
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Nametert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate
SMILESCc1cc(F)ccc1O[C@H](CCN(C)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H28FNO3/c1-16-15-18(23)11-12-19(16)26-20(17-9-7-6-8-10-17)13-14-24(5)21(25)27-22(2,3)4/h6-12,15,20H,13-14H2,1-5H3/t20-/m1/s1
InChIKeyTXNZGOTVRLPJQG-HXUWFJFHSA-N
XLogP5.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate (CID 156599465) is tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate is Cc1cc(F)ccc1O[C@H](CCN(C)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate?
The InChIKey is TXNZGOTVRLPJQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-16-15-18(23)11-12-19(16)26-20(17-9-7-6-8-10-17)13-14-24(5)21(25)27-22(2,3)4/h6-12,15,20H,13-14H2,1-5H3/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate?
tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate has a molecular weight of 373.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-(4-fluoro-2-methylphenoxy)-3-phenylpropyl]-N-methylcarbamate is sourced from PubChem (CID 156599465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).