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

C17H27N3O3 — CID 75410014

IUPAC1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCc1ccc(CN[C@@H]2CO[C@H](CNC(=O)NC(C)C)[C@H]2O)cc1
InChIInChI=1S/C17H27N3O3/c1-11(2)20-17(22)19-9-15-16(21)14(10-23-15)18-8-13-6-4-12(3)5-7-13/h4-7,11,14-16,18,21H,8-10H2,1-3H3,(H2,19,20,22)/t14-,15-,16+/m1/s1
InChIKeyIAZCPULTWSXSJM-OAGGEKHMSA-N
MW321.42 g/mol
LogP0.92
Rot. Bonds6

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

1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75410014) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75410014
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCc1ccc(CN[C@@H]2CO[C@H](CNC(=O)NC(C)C)[C@H]2O)cc1
InChIInChI=1S/C17H27N3O3/c1-11(2)20-17(22)19-9-15-16(21)14(10-23-15)18-8-13-6-4-12(3)5-7-13/h4-7,11,14-16,18,21H,8-10H2,1-3H3,(H2,19,20,22)/t14-,15-,16+/m1/s1
InChIKeyIAZCPULTWSXSJM-OAGGEKHMSA-N
XLogP0.92
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.92
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)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 75410014) is 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea is Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)NC(C)C)[C@H]2O)cc1.
What is the InChIKey of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is IAZCPULTWSXSJM-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)20-17(22)19-9-15-16(21)14(10-23-15)18-8-13-6-4-12(3)5-7-13/h4-7,11,14-16,18,21H,8-10H2,1-3H3,(H2,19,20,22)/t14-,15-,16+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 321.42 g/mol, XLogP of 0.92, 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)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75410014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).