2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid

C15H19FN2O5 — CID 91772905

IUPAC2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)NCc1cccc(F)c1
InChIInChI=1S/C15H19FN2O5/c16-11-3-1-2-10(6-11)7-17-15(21)18-12-8-22-5-4-13(12)23-9-14(19)20/h1-3,6,12-13H,4-5,7-9H2,(H,19,20)(H2,17,18,21)/t12-,13+/m1/s1
InChIKeyDKEGUBYOJWZCKS-OLZOCXBDSA-N
MW326.32 g/mol
LogP0.88
Rot. Bonds6

About 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid (PubChem CID 91772905) has the molecular formula C15H19FN2O5 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid
PubChem CID91772905
Molecular FormulaC15H19FN2O5
Molecular Weight326.32 g/mol
Exact Mass326.13
IUPAC Name2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)NCc1cccc(F)c1
InChIInChI=1S/C15H19FN2O5/c16-11-3-1-2-10(6-11)7-17-15(21)18-12-8-22-5-4-13(12)23-9-14(19)20/h1-3,6,12-13H,4-5,7-9H2,(H,19,20)(H2,17,18,21)/t12-,13+/m1/s1
InChIKeyDKEGUBYOJWZCKS-OLZOCXBDSA-N
XLogP0.88
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea
CID 91768630
2-(3-fluorophenyl)-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]acetamide
CID 91785233
1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea
CID 91798261
2-(3-fluorophenyl)-N-[(3R,4R)-4-methoxyoxan-3-yl]acetamide
CID 91787465
1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
CID 156586147
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
1-[(4-fluorophenyl)methyl]-3-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]urea
CID 91764941
1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea
CID 91774796
2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid
CID 91779623
N-[(3R,4S)-4-(cyclobutylmethoxy)oxan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 91761705
2-[(3S,4R)-3-[2-(2-fluorophenyl)ethylcarbamoylamino]oxan-4-yl]oxyacetamide
CID 133265962
2-[(3R,4S)-3-[[2-(3,4-dichlorophenoxy)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91771663

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid (CID 91772905) is 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid is O=C(O)CO[C@H]1CCOC[C@H]1NC(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid?
The InChIKey is DKEGUBYOJWZCKS-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19FN2O5/c16-11-3-1-2-10(6-11)7-17-15(21)18-12-8-22-5-4-13(12)23-9-14(19)20/h1-3,6,12-13H,4-5,7-9H2,(H,19,20)(H2,17,18,21)/t12-,13+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid has a molecular weight of 326.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91772905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).