1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea

C14H21N3O3 — CID 75536765

IUPAC1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
SMILESCN(C)[C@@H]1CO[C@H](CNC(=O)Nc2ccccc2)[C@H]1O
InChIInChI=1S/C14H21N3O3/c1-17(2)11-9-20-12(13(11)18)8-15-14(19)16-10-6-4-3-5-7-10/h3-7,11-13,18H,8-9H2,1-2H3,(H2,15,16,19)/t11-,12-,13+/m1/s1
InChIKeyYCTFALHWTDITDP-UPJWGTAASA-N
MW279.34 g/mol
LogP0.50
Rot. Bonds4

About 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea

1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea (PubChem CID 75536765) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
PubChem CID75536765
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
SMILESCN(C)[C@@H]1CO[C@H](CNC(=O)Nc2ccccc2)[C@H]1O
InChIInChI=1S/C14H21N3O3/c1-17(2)11-9-20-12(13(11)18)8-15-14(19)16-10-6-4-3-5-7-10/h3-7,11-13,18H,8-9H2,1-2H3,(H2,15,16,19)/t11-,12-,13+/m1/s1
InChIKeyYCTFALHWTDITDP-UPJWGTAASA-N
XLogP0.50
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea (CID 75536765) is 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea is CN(C)[C@@H]1CO[C@H](CNC(=O)Nc2ccccc2)[C@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is YCTFALHWTDITDP-UPJWGTAASA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17(2)11-9-20-12(13(11)18)8-15-14(19)16-10-6-4-3-5-7-10/h3-7,11-13,18H,8-9H2,1-2H3,(H2,15,16,19)/t11-,12-,13+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 279.34 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 75536765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).