1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one

C21H28N2O3 — CID 134697771

IUPAC1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
SMILESCO[C@H]1CN(C(=O)CCCCc2ccccc2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C21H28N2O3/c1-16-12-19(26-22-16)13-18-14-23(15-20(18)25-2)21(24)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12,18,20H,6-7,10-11,13-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyZPDPWTOCBKZTTC-QUCCMNQESA-N
MW356.47 g/mol
LogP3.41
Rot. Bonds8

About 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one

1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one (PubChem CID 134697771) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
PubChem CID134697771
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
SMILESCO[C@H]1CN(C(=O)CCCCc2ccccc2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C21H28N2O3/c1-16-12-19(26-22-16)13-18-14-23(15-20(18)25-2)21(24)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12,18,20H,6-7,10-11,13-15H2,1-2H3/t18-,20+/m1/s1
InChIKeyZPDPWTOCBKZTTC-QUCCMNQESA-N
XLogP3.41
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 135116419
(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135113701
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 135102515
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 135097506
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 135117764
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 135118692
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134701487
5-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135090973
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone
CID 135088062
[(3S,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-thiophen-3-ylnaphthalen-1-yl)methanone
CID 175645822
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-5-phenylpentan-1-one
CID 56875991
2-[2-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 134705658

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one (CID 134697771) is 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one is CO[C@H]1CN(C(=O)CCCCc2ccccc2)C[C@H]1Cc1cc(C)no1.
What is the InChIKey of 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one?
The InChIKey is ZPDPWTOCBKZTTC-QUCCMNQESA-N. The full InChI is InChI=1S/C21H28N2O3/c1-16-12-19(26-22-16)13-18-14-23(15-20(18)25-2)21(24)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12,18,20H,6-7,10-11,13-15H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one?
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one has a molecular weight of 356.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 134697771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).