(2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid

C17H23FN2O4 — CID 119053383

IUPAC(2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid
SMILESCN(C)CCN(Cc1cccc(F)c1)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C17H23FN2O4/c1-19(2)8-9-20(11-12-4-3-5-13(18)10-12)16(21)14-6-7-15(24-14)17(22)23/h3-5,10,14-15H,6-9,11H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyYWMSIGDDICDRCH-LSDHHAIUSA-N
MW338.38 g/mol
LogP1.35
Rot. Bonds7

About (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid (PubChem CID 119053383) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid
PubChem CID119053383
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name(2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid
SMILESCN(C)CCN(Cc1cccc(F)c1)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C17H23FN2O4/c1-19(2)8-9-20(11-12-4-3-5-13(18)10-12)16(21)14-6-7-15(24-14)17(22)23/h3-5,10,14-15H,6-9,11H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyYWMSIGDDICDRCH-LSDHHAIUSA-N
XLogP1.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-Fluorophenyl)methyl]piperazinyl oxolan-2-yl ketone
CID 6469370
(2S,5R)-5-[cyclopentyl-[2-(2-fluorophenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 138028384
(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid
CID 164638073
[4-[(3-Fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6467413
[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6468363
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8060123
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 8060125
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8062254
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 8062257
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8063248
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 8063250
Ethyl 2-[(4-fluorophenyl)methyl-(oxolane-2-carbonyl)amino]acetate
CID 53552628

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid (CID 119053383) is (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid is CN(C)CCN(Cc1cccc(F)c1)C(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is YWMSIGDDICDRCH-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-19(2)8-9-20(11-12-4-3-5-13(18)10-12)16(21)14-6-7-15(24-14)17(22)23/h3-5,10,14-15H,6-9,11H2,1-2H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[2-(dimethylamino)ethyl-[(3-fluorophenyl)methyl]carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 119053383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).