1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea

C17H29N3O4 — CID 75366932

IUPAC1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1O[C@H](Cc2cc(C(C)(C)C)on2)CC[C@@H]1O
InChIInChI=1S/C17H29N3O4/c1-5-18-16(22)19-10-14-13(21)7-6-12(23-14)8-11-9-15(24-20-11)17(2,3)4/h9,12-14,21H,5-8,10H2,1-4H3,(H2,18,19,22)/t12-,13-,14+/m0/s1
InChIKeyLBSJFFMMJHEBRR-MELADBBJSA-N
MW339.44 g/mol
LogP1.74
Rot. Bonds5

About 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea

1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea (PubChem CID 75366932) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea
PubChem CID75366932
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1O[C@H](Cc2cc(C(C)(C)C)on2)CC[C@@H]1O
InChIInChI=1S/C17H29N3O4/c1-5-18-16(22)19-10-14-13(21)7-6-12(23-14)8-11-9-15(24-20-11)17(2,3)4/h9,12-14,21H,5-8,10H2,1-4H3,(H2,18,19,22)/t12-,13-,14+/m0/s1
InChIKeyLBSJFFMMJHEBRR-MELADBBJSA-N
XLogP1.74
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea
CID 75366945
1-ethyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea
CID 75366944
N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3,3-dimethylbutanamide
CID 75536239
1-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-propan-2-ylurea
CID 75536249
(2R,3S,6S)-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(2-methylpropylamino)methyl]oxan-3-ol
CID 75536295
N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperidin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-2-methylpropanamide
CID 75367029
(2R,3S,6S)-2-[[bis(cyclopropylmethyl)amino]methyl]-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxan-3-ol
CID 75536203
N-[[(2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]morpholine-4-carboxamide
CID 75366918
N-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]cyclopropanecarboxamide
CID 75366929
N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-2-methoxyacetamide
CID 75366952
N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]morpholine-4-carboxamide
CID 75366953
1-ethyl-3-[[(2R,3S,6S)-3-hydroxy-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]urea
CID 75366956

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea (CID 75366932) is 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea is CCNC(=O)NC[C@H]1O[C@H](Cc2cc(C(C)(C)C)on2)CC[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea?
The InChIKey is LBSJFFMMJHEBRR-MELADBBJSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-5-18-16(22)19-10-14-13(21)7-6-12(23-14)8-11-9-15(24-20-11)17(2,3)4/h9,12-14,21H,5-8,10H2,1-4H3,(H2,18,19,22)/t12-,13-,14+/m0/s1.
What are the key properties of 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea?
1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea has a molecular weight of 339.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,6S)-6-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-3-hydroxyoxan-2-yl]methyl]-3-ethylurea is sourced from PubChem (CID 75366932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).