benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate

C23H24F4N2O5 — CID 59530973

IUPACbenzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)OCc1ccccc1
InChIInChI=1S/C23H24F4N2O5/c24-22(25)23(26,27)34-19-12-16(8-9-18(19)33-22)20(30)17(13-29-10-4-5-11-29)28-21(31)32-14-15-6-2-1-3-7-15/h1-3,6-9,12,17,20,30H,4-5,10-11,13-14H2,(H,28,31)/t17-,20-/m1/s1
InChIKeyOFFCDIZTGQNFIW-YLJYHZDGSA-N
MW484.45 g/mol
LogP4.07
Rot. Bonds7

About benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate

benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate (PubChem CID 59530973) has the molecular formula C23H24F4N2O5 and a molecular weight of 484.45 g/mol. Its IUPAC name is benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate
PubChem CID59530973
Molecular FormulaC23H24F4N2O5
Molecular Weight484.45 g/mol
Exact Mass484.16
IUPAC Namebenzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)OCc1ccccc1
InChIInChI=1S/C23H24F4N2O5/c24-22(25)23(26,27)34-19-12-16(8-9-18(19)33-22)20(30)17(13-29-10-4-5-11-29)28-21(31)32-14-15-6-2-1-3-7-15/h1-3,6-9,12,17,20,30H,4-5,10-11,13-14H2,(H,28,31)/t17-,20-/m1/s1
InChIKeyOFFCDIZTGQNFIW-YLJYHZDGSA-N
XLogP4.07
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-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

Related Compounds

benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 118058510
2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
CID 145298385
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 74389872
octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 54510038
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea
CID 46194691
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 57062651
benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate (CID 59530973) is benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate?
The InChIKey is OFFCDIZTGQNFIW-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H24F4N2O5/c24-22(25)23(26,27)34-19-12-16(8-9-18(19)33-22)20(30)17(13-29-10-4-5-11-29)28-21(31)32-14-15-6-2-1-3-7-15/h1-3,6-9,12,17,20,30H,4-5,10-11,13-14H2,(H,28,31)/t17-,20-/m1/s1.
What are the key properties of benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate?
benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate has a molecular weight of 484.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate is sourced from PubChem (CID 59530973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).