1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

C18H23N3O4 — CID 100752355

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCOc1ccc(C2=NO[C@H](CNC(=O)N[C@@H]3C=C[C@H](CO)C3)C2)cc1
InChIInChI=1S/C18H23N3O4/c1-24-15-6-3-13(4-7-15)17-9-16(25-21-17)10-19-18(23)20-14-5-2-12(8-14)11-22/h2-7,12,14,16,22H,8-11H2,1H3,(H2,19,20,23)/t12-,14+,16-/m0/s1
InChIKeyUIRJJQARPPFVNN-BJJXKVORSA-N
MW345.40 g/mol
LogP1.42
Rot. Bonds6

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 100752355) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID100752355
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCOc1ccc(C2=NO[C@H](CNC(=O)N[C@@H]3C=C[C@H](CO)C3)C2)cc1
InChIInChI=1S/C18H23N3O4/c1-24-15-6-3-13(4-7-15)17-9-16(25-21-17)10-19-18(23)20-14-5-2-12(8-14)11-22/h2-7,12,14,16,22H,8-11H2,1H3,(H2,19,20,23)/t12-,14+,16-/m0/s1
InChIKeyUIRJJQARPPFVNN-BJJXKVORSA-N
XLogP1.42
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124847923
1-(furan-2-ylmethyl)-3-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124721358
2,2,2-trifluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42648392
2,2,2-trifluoro-N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 51689111
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 167797773
N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 100747646
1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
CID 2978505
(5R)-5-(bromomethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994013
(5R)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503556
(5S)-3-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503557

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 100752355) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is COc1ccc(C2=NO[C@H](CNC(=O)N[C@@H]3C=C[C@H](CO)C3)C2)cc1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is UIRJJQARPPFVNN-BJJXKVORSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-24-15-6-3-13(4-7-15)17-9-16(25-21-17)10-19-18(23)20-14-5-2-12(8-14)11-22/h2-7,12,14,16,22H,8-11H2,1H3,(H2,19,20,23)/t12-,14+,16-/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 345.40 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 100752355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).