[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone

C21H22N2O4 — CID 24790209

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCC[C@H]4CO)cc3o2)cc1
InChIInChI=1S/C21H22N2O4/c1-26-17-7-4-14(5-8-17)11-20-22-18-9-6-15(12-19(18)27-20)21(25)23-10-2-3-16(23)13-24/h4-9,12,16,24H,2-3,10-11,13H2,1H3/t16-/m0/s1
InChIKeyRIWGWTVSTHSZRC-INIZCTEOSA-N
MW366.42 g/mol
LogP3.02
Rot. Bonds5

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone (PubChem CID 24790209) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
PubChem CID24790209
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCC[C@H]4CO)cc3o2)cc1
InChIInChI=1S/C21H22N2O4/c1-26-17-7-4-14(5-8-17)11-20-22-18-9-6-15(12-19(18)27-20)21(25)23-10-2-3-16(23)13-24/h4-9,12,16,24H,2-3,10-11,13H2,1H3/t16-/m0/s1
InChIKeyRIWGWTVSTHSZRC-INIZCTEOSA-N
XLogP3.02
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone (CID 24790209) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone is COc1ccc(Cc2nc3ccc(C(=O)N4CCC[C@H]4CO)cc3o2)cc1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
The InChIKey is RIWGWTVSTHSZRC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-17-7-4-14(5-8-17)11-20-22-18-9-6-15(12-19(18)27-20)21(25)23-10-2-3-16(23)13-24/h4-9,12,16,24H,2-3,10-11,13H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone has a molecular weight of 366.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone is sourced from PubChem (CID 24790209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).