(2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol

C18H18N2O2 — CID 154807919

IUPAC(2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol
SMILESCc1nc2ccc(-c3ccc([C@@H]4NCC[C@@H]4O)cc3)cc2o1
InChIInChI=1S/C18H18N2O2/c1-11-20-15-7-6-14(10-17(15)22-11)12-2-4-13(5-3-12)18-16(21)8-9-19-18/h2-7,10,16,18-19,21H,8-9H2,1H3/t16-,18-/m0/s1
InChIKeyBIZHGEQKTOWQPK-WMZOPIPTSA-N
MW294.35 g/mol
LogP3.20
Rot. Bonds2

About (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol

(2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol (PubChem CID 154807919) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol
PubChem CID154807919
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol
SMILESCc1nc2ccc(-c3ccc([C@@H]4NCC[C@@H]4O)cc3)cc2o1
InChIInChI=1S/C18H18N2O2/c1-11-20-15-7-6-14(10-17(15)22-11)12-2-4-13(5-3-12)18-16(21)8-9-19-18/h2-7,10,16,18-19,21H,8-9H2,1H3/t16-,18-/m0/s1
InChIKeyBIZHGEQKTOWQPK-WMZOPIPTSA-N
XLogP3.20
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-1,3-benzoxazol-6-yl)imidazolidin-2-one
CID 116855847
4-(2-methyl-1,3-benzoxazol-6-yl)cyclohexan-1-one
CID 116963374
2-methyl-6-(piperidin-2-ylmethyl)-1,3-benzoxazole
CID 82495132
2-methyl-6-(2-piperidin-4-ylethyl)-1,3-benzoxazole
CID 116925708
2-methyl-6-(6-piperidin-4-ylimidazo[2,1-b][1,3]thiazol-2-yl)-1,3-benzoxazole
CID 178050897
cyclopropyl-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 82491485
6-(azetidin-3-yloxy)-2-methyl-1,3-benzoxazole
CID 84672190
N-(2-methyl-1,3-benzoxazol-6-yl)pyrrolidine-2-carboxamide
CID 83627392
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110791040
2-methyl-6-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole
CID 116925486
2-methyl-5-(5-methylpiperidin-2-yl)-1,3-benzoxazole
CID 175627696
N-cyclopropyl-2-methyl-1,3-benzoxazol-6-amine
CID 83483514

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol (CID 154807919) is (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol is Cc1nc2ccc(-c3ccc([C@@H]4NCC[C@@H]4O)cc3)cc2o1.
What is the InChIKey of (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol?
The InChIKey is BIZHGEQKTOWQPK-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11-20-15-7-6-14(10-17(15)22-11)12-2-4-13(5-3-12)18-16(21)8-9-19-18/h2-7,10,16,18-19,21H,8-9H2,1H3/t16-,18-/m0/s1.
What are the key properties of (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol?
(2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol has a molecular weight of 294.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 154807919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).