1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea

C23H29N3O4 — CID 71693270

IUPAC1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2CO)cc1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)25-22(29)24-18-11-9-17(10-12-18)21-19(14-27)26(20(28)15-30-21)13-16-7-5-4-6-8-16/h4-12,19,21,27H,13-15H2,1-3H3,(H2,24,25,29)/t19-,21-/m1/s1
InChIKeyXSVZRULDMWMOEB-TZIWHRDSSA-N
MW411.50 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea

1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea (PubChem CID 71693270) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea
PubChem CID71693270
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2CO)cc1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)25-22(29)24-18-11-9-17(10-12-18)21-19(14-27)26(20(28)15-30-21)13-16-7-5-4-6-8-16/h4-12,19,21,27H,13-15H2,1-3H3,(H2,24,25,29)/t19-,21-/m1/s1
InChIKeyXSVZRULDMWMOEB-TZIWHRDSSA-N
XLogP3.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea?
The IUPAC name of 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea (CID 71693270) is 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea?
The canonical SMILES for 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2CO)cc1.
What is the InChIKey of 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea?
The InChIKey is XSVZRULDMWMOEB-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)25-22(29)24-18-11-9-17(10-12-18)21-19(14-27)26(20(28)15-30-21)13-16-7-5-4-6-8-16/h4-12,19,21,27H,13-15H2,1-3H3,(H2,24,25,29)/t19-,21-/m1/s1.
What are the key properties of 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea?
1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea has a molecular weight of 411.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,3R)-4-benzyl-3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-tert-butylurea is sourced from PubChem (CID 71693270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).