3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid

C16H19F2NO4 — CID 138056835

IUPAC3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid
SMILESCC(F)(F)c1cccc(NC(=O)[C@@H]2CC[C@H](CCC(=O)O)O2)c1
InChIInChI=1S/C16H19F2NO4/c1-16(17,18)10-3-2-4-11(9-10)19-15(22)13-7-5-12(23-13)6-8-14(20)21/h2-4,9,12-13H,5-8H2,1H3,(H,19,22)(H,20,21)/t12-,13+/m1/s1
InChIKeyFGWRWIKSBNIYGX-OLZOCXBDSA-N
MW327.33 g/mol
LogP3.15
Rot. Bonds6

About 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid

3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid (PubChem CID 138056835) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid
PubChem CID138056835
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid
SMILESCC(F)(F)c1cccc(NC(=O)[C@@H]2CC[C@H](CCC(=O)O)O2)c1
InChIInChI=1S/C16H19F2NO4/c1-16(17,18)10-3-2-4-11(9-10)19-15(22)13-7-5-12(23-13)6-8-14(20)21/h2-4,9,12-13H,5-8H2,1H3,(H,19,22)(H,20,21)/t12-,13+/m1/s1
InChIKeyFGWRWIKSBNIYGX-OLZOCXBDSA-N
XLogP3.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122090864
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
N-[3-(1,1-difluoroethyl)phenyl]-2-hydroxyacetamide
CID 126784306
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
CID 120793718
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
3-[(2R,5S)-5-carbamoyloxolan-2-yl]propanoic acid
CID 125424994
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid (CID 138056835) is 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid is CC(F)(F)c1cccc(NC(=O)[C@@H]2CC[C@H](CCC(=O)O)O2)c1.
What is the InChIKey of 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid?
The InChIKey is FGWRWIKSBNIYGX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-16(17,18)10-3-2-4-11(9-10)19-15(22)13-7-5-12(23-13)6-8-14(20)21/h2-4,9,12-13H,5-8H2,1H3,(H,19,22)(H,20,21)/t12-,13+/m1/s1.
What are the key properties of 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid?
3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid has a molecular weight of 327.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 138056835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).