[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone

C17H22N2O3 — CID 70780971

IUPAC[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3C[C@@H](C)[C@](O)(C(C)C)C3)cc2o1
InChIInChI=1S/C17H22N2O3/c1-10(2)17(21)9-19(8-11(17)3)16(20)13-5-6-14-15(7-13)22-12(4)18-14/h5-7,10-11,21H,8-9H2,1-4H3/t11-,17-/m1/s1
InChIKeySAZHXTCZKNGRCB-PIGZYNQJSA-N
MW302.37 g/mol
LogP2.62
Rot. Bonds2

About [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone

[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone (PubChem CID 70780971) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
PubChem CID70780971
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3C[C@@H](C)[C@](O)(C(C)C)C3)cc2o1
InChIInChI=1S/C17H22N2O3/c1-10(2)17(21)9-19(8-11(17)3)16(20)13-5-6-14-15(7-13)22-12(4)18-14/h5-7,10-11,21H,8-9H2,1-4H3/t11-,17-/m1/s1
InChIKeySAZHXTCZKNGRCB-PIGZYNQJSA-N
XLogP2.62
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806533
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 162627762
[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 72864472
cyclopropyl-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 82491485
(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110765233
2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
(2-methyl-1,3-benzoxazol-6-yl)-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylmethanone
CID 163313939
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 129484739
(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110805000
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone (CID 70780971) is [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone is Cc1nc2ccc(C(=O)N3C[C@@H](C)[C@](O)(C(C)C)C3)cc2o1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The InChIKey is SAZHXTCZKNGRCB-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10(2)17(21)9-19(8-11(17)3)16(20)13-5-6-14-15(7-13)22-12(4)18-14/h5-7,10-11,21H,8-9H2,1-4H3/t11-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone has a molecular weight of 302.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 70780971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).