[3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone

C20H22N2O4 — CID 163520525

IUPAC[3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCOC(O)c1ccccc1N1COc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C20H22N2O4/c1-25-20(24)15-6-2-3-7-16(15)22-13-26-18-12-14(8-9-17(18)22)19(23)21-10-4-5-11-21/h2-3,6-9,12,20,24H,4-5,10-11,13H2,1H3
InChIKeyDKKKPNRZPVHNTM-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.05
Rot. Bonds4

About [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone

[3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 163520525) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID163520525
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCOC(O)c1ccccc1N1COc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C20H22N2O4/c1-25-20(24)15-6-2-3-7-16(15)22-13-26-18-12-14(8-9-17(18)22)19(23)21-10-4-5-11-21/h2-3,6-9,12,20,24H,4-5,10-11,13H2,1H3
InChIKeyDKKKPNRZPVHNTM-UHFFFAOYSA-N
XLogP3.05
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163881106
methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154994557
methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate
CID 163851010
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076112
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
6-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyridine-3-carboxamide
CID 167390411
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
CID 11701530
4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid
CID 154994157
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437

Frequently Asked Questions

What is the IUPAC name of [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone (CID 163520525) is [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone is COC(O)c1ccccc1N1COc2cc(C(=O)N3CCCC3)ccc21.
What is the InChIKey of [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DKKKPNRZPVHNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-20(24)15-6-2-3-7-16(15)22-13-26-18-12-14(8-9-17(18)22)19(23)21-10-4-5-11-21/h2-3,6-9,12,20,24H,4-5,10-11,13H2,1H3.
What are the key properties of [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
[3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 354.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[hydroxy(methoxy)methyl]phenyl]-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 163520525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).