1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

C16H24FN3O3 — CID 75536729

IUPAC1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C16H24FN3O3/c1-10(2)20-16(22)19-8-14-15(21)13(9-23-14)18-7-11-3-5-12(17)6-4-11/h3-6,10,13-15,18,21H,7-9H2,1-2H3,(H2,19,20,22)/t13-,14-,15+/m1/s1
InChIKeyDQFPKNUHQWCMOF-KFWWJZLASA-N
MW325.38 g/mol
LogP0.75
Rot. Bonds6

About 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75536729) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75536729
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Name1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C16H24FN3O3/c1-10(2)20-16(22)19-8-14-15(21)13(9-23-14)18-7-11-3-5-12(17)6-4-11/h3-6,10,13-15,18,21H,7-9H2,1-2H3,(H2,19,20,22)/t13-,14-,15+/m1/s1
InChIKeyDQFPKNUHQWCMOF-KFWWJZLASA-N
XLogP0.75
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (CID 75536729) is 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is DQFPKNUHQWCMOF-KFWWJZLASA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-10(2)20-16(22)19-8-14-15(21)13(9-23-14)18-7-11-3-5-12(17)6-4-11/h3-6,10,13-15,18,21H,7-9H2,1-2H3,(H2,19,20,22)/t13-,14-,15+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 325.38 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75536729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).