1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea

C17H30N4O3 — CID 111474555

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCCCCN2CCCC2CO)no1
InChIInChI=1S/C17H30N4O3/c1-17(2,3)14-11-15(20-24-14)19-16(23)18-8-4-5-9-21-10-6-7-13(21)12-22/h11,13,22H,4-10,12H2,1-3H3,(H2,18,19,20,23)
InChIKeyLMOXYBKUDACASV-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.33
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea (PubChem CID 111474555) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
PubChem CID111474555
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCCCCN2CCCC2CO)no1
InChIInChI=1S/C17H30N4O3/c1-17(2,3)14-11-15(20-24-14)19-16(23)18-8-4-5-9-21-10-6-7-13(21)12-22/h11,13,22H,4-10,12H2,1-3H3,(H2,18,19,20,23)
InChIKeyLMOXYBKUDACASV-UHFFFAOYSA-N
XLogP2.33
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 172863423
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-phenylbutyl)urea
CID 108812470
3-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 161390762
1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
CID 97455332
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea
CID 66967960
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
2-[2-(hydroxymethyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 60684790
methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]acetate
CID 13489713
1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea
CID 97283901
5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide
CID 97060762

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea (CID 111474555) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea is CC(C)(C)c1cc(NC(=O)NCCCCN2CCCC2CO)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The InChIKey is LMOXYBKUDACASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-17(2,3)14-11-15(20-24-14)19-16(23)18-8-4-5-9-21-10-6-7-13(21)12-22/h11,13,22H,4-10,12H2,1-3H3,(H2,18,19,20,23).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea has a molecular weight of 338.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea is sourced from PubChem (CID 111474555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).