1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea

C15H24N4O3 — CID 75536735

IUPAC1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O
InChIInChI=1S/C15H24N4O3/c1-10(2)19-15(21)18-8-13-14(20)12(9-22-13)17-7-11-4-3-5-16-6-11/h3-6,10,12-14,17,20H,7-9H2,1-2H3,(H2,18,19,21)/t12-,13-,14+/m1/s1
InChIKeyJIKSJLYHPWXEMF-MCIONIFRSA-N
MW308.38 g/mol
LogP0.01
Rot. Bonds6

About 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75536735) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75536735
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O
InChIInChI=1S/C15H24N4O3/c1-10(2)19-15(21)18-8-13-14(20)12(9-22-13)17-7-11-4-3-5-16-6-11/h3-6,10,12-14,17,20H,7-9H2,1-2H3,(H2,18,19,21)/t12-,13-,14+/m1/s1
InChIKeyJIKSJLYHPWXEMF-MCIONIFRSA-N
XLogP0.01
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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CID 75367111
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CID 75536518
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CID 75536751

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 75536735) is 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is JIKSJLYHPWXEMF-MCIONIFRSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-10(2)19-15(21)18-8-13-14(20)12(9-22-13)17-7-11-4-3-5-16-6-11/h3-6,10,12-14,17,20H,7-9H2,1-2H3,(H2,18,19,21)/t12-,13-,14+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 308.38 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75536735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).