(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol

C19H33N3O2 — CID 129346038

IUPAC(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
SMILESCCC(CC)n1ccc(CN2CCC[C@@H]2[C@H]2COCC[C@]2(C)O)n1
InChIInChI=1S/C19H33N3O2/c1-4-16(5-2)22-11-8-15(20-22)13-21-10-6-7-18(21)17-14-24-12-9-19(17,3)23/h8,11,16-18,23H,4-7,9-10,12-14H2,1-3H3/t17-,18-,19+/m1/s1
InChIKeyIYMDFPDLCCPHFU-QRVBRYPASA-N
MW335.49 g/mol
LogP3.00
Rot. Bonds6

About (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol

(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol (PubChem CID 129346038) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol.

Molecular Properties

Compound Name(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
PubChem CID129346038
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
SMILESCCC(CC)n1ccc(CN2CCC[C@@H]2[C@H]2COCC[C@]2(C)O)n1
InChIInChI=1S/C19H33N3O2/c1-4-16(5-2)22-11-8-15(20-22)13-21-10-6-7-18(21)17-14-24-12-9-19(17,3)23/h8,11,16-18,23H,4-7,9-10,12-14H2,1-3H3/t17-,18-,19+/m1/s1
InChIKeyIYMDFPDLCCPHFU-QRVBRYPASA-N
XLogP3.00
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol?
The IUPAC name of (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol (CID 129346038) is (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol.
What is the SMILES notation for (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol?
The canonical SMILES for (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol is CCC(CC)n1ccc(CN2CCC[C@@H]2[C@H]2COCC[C@]2(C)O)n1.
What is the InChIKey of (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol?
The InChIKey is IYMDFPDLCCPHFU-QRVBRYPASA-N. The full InChI is InChI=1S/C19H33N3O2/c1-4-16(5-2)22-11-8-15(20-22)13-21-10-6-7-18(21)17-14-24-12-9-19(17,3)23/h8,11,16-18,23H,4-7,9-10,12-14H2,1-3H3/t17-,18-,19+/m1/s1.
What are the key properties of (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol?
(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol has a molecular weight of 335.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol is sourced from PubChem (CID 129346038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).