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

C16H21F2NO4 — CID 91607690

IUPACN-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide
SMILESCC(c1ccccc1)N(C(=O)C(F)(F)CO)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H21F2NO4/c1-11(12-7-5-4-6-8-12)19(14(21)16(17,18)10-20)13-9-22-15(2,3)23-13/h4-8,11,13,20H,9-10H2,1-3H3/t11?,13-/m0/s1
InChIKeyQSBLOGKFRPTXMF-YUZLPWPTSA-N
MW329.34 g/mol
LogP2.31
Rot. Bonds5

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

N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide (PubChem CID 91607690) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide
PubChem CID91607690
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC NameN-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide
SMILESCC(c1ccccc1)N(C(=O)C(F)(F)CO)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H21F2NO4/c1-11(12-7-5-4-6-8-12)19(14(21)16(17,18)10-20)13-9-22-15(2,3)23-13/h4-8,11,13,20H,9-10H2,1-3H3/t11?,13-/m0/s1
InChIKeyQSBLOGKFRPTXMF-YUZLPWPTSA-N
XLogP2.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide?
The IUPAC name of N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide (CID 91607690) is N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide?
The canonical SMILES for N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide is CC(c1ccccc1)N(C(=O)C(F)(F)CO)[C@@H]1COC(C)(C)O1.
What is the InChIKey of N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide?
The InChIKey is QSBLOGKFRPTXMF-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-11(12-7-5-4-6-8-12)19(14(21)16(17,18)10-20)13-9-22-15(2,3)23-13/h4-8,11,13,20H,9-10H2,1-3H3/t11?,13-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide?
N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide has a molecular weight of 329.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxy-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 91607690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).