1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea

C13H17FN2O3 — CID 91768630

IUPAC1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea
SMILESO=C(NCc1cccc(F)c1)N[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C13H17FN2O3/c14-10-3-1-2-9(6-10)7-15-13(18)16-11-4-5-19-8-12(11)17/h1-3,6,11-12,17H,4-5,7-8H2,(H2,15,16,18)/t11-,12-/m1/s1
InChIKeyOFBMAQCRMHYTNO-VXGBXAGGSA-N
MW268.29 g/mol
LogP0.77
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea

1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea (PubChem CID 91768630) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea
PubChem CID91768630
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea
SMILESO=C(NCc1cccc(F)c1)N[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C13H17FN2O3/c14-10-3-1-2-9(6-10)7-15-13(18)16-11-4-5-19-8-12(11)17/h1-3,6,11-12,17H,4-5,7-8H2,(H2,15,16,18)/t11-,12-/m1/s1
InChIKeyOFBMAQCRMHYTNO-VXGBXAGGSA-N
XLogP0.77
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid
CID 91772905
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]urea
CID 91798261
1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
CID 156586147
1-[(3-fluorophenyl)methyl]-3-sulfanylurea
CID 141033956
2-(3-fluorophenyl)-N-[(3R,4R)-4-methoxyoxan-3-yl]acetamide
CID 91787465
4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 134306736
2-[(3-fluorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63100231
2-amino-N-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120785705
3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914985
2-(3-fluorophenyl)-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]acetamide
CID 91785233
1-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-propylurea
CID 91774796

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea (CID 91768630) is 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea is O=C(NCc1cccc(F)c1)N[C@@H]1CCOC[C@H]1O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea?
The InChIKey is OFBMAQCRMHYTNO-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-10-3-1-2-9(6-10)7-15-13(18)16-11-4-5-19-8-12(11)17/h1-3,6,11-12,17H,4-5,7-8H2,(H2,15,16,18)/t11-,12-/m1/s1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea has a molecular weight of 268.29 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxyoxan-4-yl]urea is sourced from PubChem (CID 91768630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).