(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol

C16H27N3O2 — CID 129491527

IUPAC(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCCn1ccnc1CN1CCC[C@@H]1[C@@H]1COCC[C@@]1(C)O
InChIInChI=1S/C16H27N3O2/c1-3-18-9-7-17-15(18)11-19-8-4-5-14(19)13-12-21-10-6-16(13,2)20/h7,9,13-14,20H,3-6,8,10-12H2,1-2H3/t13-,14+,16+/m0/s1
InChIKeyLAPHIFRBLZIRTA-SQWLQELKSA-N
MW293.41 g/mol
LogP1.65
Rot. Bonds4

About (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol

(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 129491527) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID129491527
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCCn1ccnc1CN1CCC[C@@H]1[C@@H]1COCC[C@@]1(C)O
InChIInChI=1S/C16H27N3O2/c1-3-18-9-7-17-15(18)11-19-8-4-5-14(19)13-12-21-10-6-16(13,2)20/h7,9,13-14,20H,3-6,8,10-12H2,1-2H3/t13-,14+,16+/m0/s1
InChIKeyLAPHIFRBLZIRTA-SQWLQELKSA-N
XLogP1.65
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol with MolForge

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Related Compounds

(3R,4R)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129346036
(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129346038
(4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 100901496
(3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 129491662
1-[(2R)-2-[(2S)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95758515
3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide
CID 129483777
5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129491594
3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129483340
3-[1-(2-methoxy-2-phenylethyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 167850506
(3R,4S)-3-[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 129483548
1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid
CID 114239952
2-[(2R)-2-[(3R,4R)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 129483798

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 129491527) is (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol is CCn1ccnc1CN1CCC[C@@H]1[C@@H]1COCC[C@@]1(C)O.
What is the InChIKey of (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is LAPHIFRBLZIRTA-SQWLQELKSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-18-9-7-17-15(18)11-19-8-4-5-14(19)13-12-21-10-6-16(13,2)20/h7,9,13-14,20H,3-6,8,10-12H2,1-2H3/t13-,14+,16+/m0/s1.
What are the key properties of (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 293.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 129491527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).