[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C20H24N2O2 — CID 124571225

IUPAC[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1cccc([C@@H]2CCCN2C(=O)c2noc3c2CCCC3)c1C
InChIInChI=1S/C20H24N2O2/c1-13-7-5-9-15(14(13)2)17-10-6-12-22(17)20(23)19-16-8-3-4-11-18(16)24-21-19/h5,7,9,17H,3-4,6,8,10-12H2,1-2H3/t17-/m0/s1
InChIKeyOLPKMIVPYQAKTQ-KRWDZBQOSA-N
MW324.42 g/mol
LogP4.15
Rot. Bonds2

About [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 124571225) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID124571225
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1cccc([C@@H]2CCCN2C(=O)c2noc3c2CCCC3)c1C
InChIInChI=1S/C20H24N2O2/c1-13-7-5-9-15(14(13)2)17-10-6-12-22(17)20(23)19-16-8-3-4-11-18(16)24-21-19/h5,7,9,17H,3-4,6,8,10-12H2,1-2H3/t17-/m0/s1
InChIKeyOLPKMIVPYQAKTQ-KRWDZBQOSA-N
XLogP4.15
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 124571225) is [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1cccc([C@@H]2CCCN2C(=O)c2noc3c2CCCC3)c1C.
What is the InChIKey of [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is OLPKMIVPYQAKTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-13-7-5-9-15(14(13)2)17-10-6-12-22(17)20(23)19-16-8-3-4-11-18(16)24-21-19/h5,7,9,17H,3-4,6,8,10-12H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 324.42 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 124571225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).