[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone

C20H25N3O4 — CID 135115014

IUPAC[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
SMILESCOc1ccc(-c2onc(N3CCCC3)c2C(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C20H25N3O4/c1-26-16-6-4-15(5-7-16)18-17(19(21-27-18)22-9-2-3-10-22)20(25)23-11-8-14(12-23)13-24/h4-7,14,24H,2-3,8-13H2,1H3
InChIKeySAXQPOKCRBWROO-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.40
Rot. Bonds5

About [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone

[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone (PubChem CID 135115014) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
PubChem CID135115014
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
SMILESCOc1ccc(-c2onc(N3CCCC3)c2C(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C20H25N3O4/c1-26-16-6-4-15(5-7-16)18-17(19(21-27-18)22-9-2-3-10-22)20(25)23-11-8-14(12-23)13-24/h4-7,14,24H,2-3,8-13H2,1H3
InChIKeySAXQPOKCRBWROO-UHFFFAOYSA-N
XLogP2.40
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135095143
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
2-azaspiro[4.4]nonan-2-yl-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135118686
5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163309584
N-(1-hydroxypentan-2-yl)-5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135108263
N-cycloheptyl-5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135117222
5-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135094494
[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 135094099
5-(4-methoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135092544
3-(2-cyclopropylmorpholin-4-yl)-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135088728
[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methyl-5-pyridin-4-yl-1,2-oxazol-4-yl)methanone
CID 83285947
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 164693245

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone (CID 135115014) is [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone is COc1ccc(-c2onc(N3CCCC3)c2C(=O)N2CCC(CO)C2)cc1.
What is the InChIKey of [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone?
The InChIKey is SAXQPOKCRBWROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-26-16-6-4-15(5-7-16)18-17(19(21-27-18)22-9-2-3-10-22)20(25)23-11-8-14(12-23)13-24/h4-7,14,24H,2-3,8-13H2,1H3.
What are the key properties of [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone?
[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone has a molecular weight of 371.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 135115014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).