benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate

C24H29FN2O3S — CID 171542904

IUPACbenzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate
SMILESO=C(N[C@H](CCN1CC(OC2CC2)C1)CSc1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C24H29FN2O3S/c25-19-6-10-23(11-7-19)31-17-20(12-13-27-14-22(15-27)30-21-8-9-21)26-24(28)29-16-18-4-2-1-3-5-18/h1-7,10-11,20-22H,8-9,12-17H2,(H,26,28)/t20-/m1/s1
InChIKeyRLUFAWDZEKPZBV-HXUWFJFHSA-N
MW444.57 g/mol
LogP4.47
Rot. Bonds11

About benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate

benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate (PubChem CID 171542904) has the molecular formula C24H29FN2O3S and a molecular weight of 444.57 g/mol. Its IUPAC name is benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate
PubChem CID171542904
Molecular FormulaC24H29FN2O3S
Molecular Weight444.57 g/mol
Exact Mass444.19
IUPAC Namebenzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate
SMILESO=C(N[C@H](CCN1CC(OC2CC2)C1)CSc1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C24H29FN2O3S/c25-19-6-10-23(11-7-19)31-17-20(12-13-27-14-22(15-27)30-21-8-9-21)26-24(28)29-16-18-4-2-1-3-5-18/h1-7,10-11,20-22H,8-9,12-17H2,(H,26,28)/t20-/m1/s1
InChIKeyRLUFAWDZEKPZBV-HXUWFJFHSA-N
XLogP4.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate 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 benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate (CID 171542904) is benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate is O=C(N[C@H](CCN1CC(OC2CC2)C1)CSc1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate?
The InChIKey is RLUFAWDZEKPZBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29FN2O3S/c25-19-6-10-23(11-7-19)31-17-20(12-13-27-14-22(15-27)30-21-8-9-21)26-24(28)29-16-18-4-2-1-3-5-18/h1-7,10-11,20-22H,8-9,12-17H2,(H,26,28)/t20-/m1/s1.
What are the key properties of benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate?
benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate has a molecular weight of 444.57 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-4-(3-cyclopropyloxyazetidin-1-yl)-1-(4-fluorophenyl)sulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 171542904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).