(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C17H22N2O3 — CID 24794237

IUPAC(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCCCc1nc2cc(C(=O)N3CCC[C@H]3CO)ccc2o1
InChIInChI=1S/C17H22N2O3/c1-2-3-6-16-18-14-10-12(7-8-15(14)22-16)17(21)19-9-4-5-13(19)11-20/h7-8,10,13,20H,2-6,9,11H2,1H3/t13-/m0/s1
InChIKeyGMPFXTJPVCKADX-ZDUSSCGKSA-N
MW302.37 g/mol
LogP2.77
Rot. Bonds5

About (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 24794237) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID24794237
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCCCc1nc2cc(C(=O)N3CCC[C@H]3CO)ccc2o1
InChIInChI=1S/C17H22N2O3/c1-2-3-6-16-18-14-10-12(7-8-15(14)22-16)17(21)19-9-4-5-13(19)11-20/h7-8,10,13,20H,2-6,9,11H2,1H3/t13-/m0/s1
InChIKeyGMPFXTJPVCKADX-ZDUSSCGKSA-N
XLogP2.77
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 25380800
ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate
CID 25458451
N-[2-[1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]ethyl]acetamide
CID 24817041
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
(2-ethylpiperidin-1-yl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387974
(2-butyl-1,3-benzoxazol-5-yl)-[4-(2-methoxyphenoxy)piperidin-1-yl]methanone
CID 42157398
[(3S)-3-(3-hydroxypropyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 42245869
2-butyl-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168514211
[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 45208890
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 24794237) is (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCCCc1nc2cc(C(=O)N3CCC[C@H]3CO)ccc2o1.
What is the InChIKey of (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GMPFXTJPVCKADX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-3-6-16-18-14-10-12(7-8-15(14)22-16)17(21)19-9-4-5-13(19)11-20/h7-8,10,13,20H,2-6,9,11H2,1H3/t13-/m0/s1.
What are the key properties of (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 302.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1,3-benzoxazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24794237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).