(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide

C16H21F2NO4 — CID 67332461

IUPAC(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)C(F)(F)[C@H](O)C1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C16H21F2NO4/c1-10(11-7-5-4-6-8-11)19-14(21)16(17,18)13(20)12-9-22-15(2,3)23-12/h4-8,10,12-13,20H,9H2,1-3H3,(H,19,21)/t10-,12?,13+/m0/s1
InChIKeyWQDHVMNAHFSMGL-RDWQBYKPSA-N
MW329.34 g/mol
LogP2.01
Rot. Bonds5

About (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide

(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 67332461) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide
PubChem CID67332461
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)C(F)(F)[C@H](O)C1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C16H21F2NO4/c1-10(11-7-5-4-6-8-11)19-14(21)16(17,18)13(20)12-9-22-15(2,3)23-12/h4-8,10,12-13,20H,9H2,1-3H3,(H,19,21)/t10-,12?,13+/m0/s1
InChIKeyWQDHVMNAHFSMGL-RDWQBYKPSA-N
XLogP2.01
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide (CID 67332461) is (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide is C[C@H](NC(=O)C(F)(F)[C@H](O)C1COC(C)(C)O1)c1ccccc1.
What is the InChIKey of (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is WQDHVMNAHFSMGL-RDWQBYKPSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-10(11-7-5-4-6-8-11)19-14(21)16(17,18)13(20)12-9-22-15(2,3)23-12/h4-8,10,12-13,20H,9H2,1-3H3,(H,19,21)/t10-,12?,13+/m0/s1.
What are the key properties of (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide?
(3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 329.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxy-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 67332461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).