[(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone

About [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone

[(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 143558385) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name	[(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID	143558385
Molecular Formula	C31H45N3O5
Molecular Weight	539.72 g/mol
Exact Mass	539.34
IUPAC Name	[(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
SMILES	CCOCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)N2C[C@H](O)[C@H](NC)C2)C1
InChI	InChI=1S/C31H45N3O5/c1-4-38-19-10-9-17-31(37,25-14-6-8-16-29(25)39-28-15-7-5-12-23(28)2)24-13-11-18-33(20-24)30(36)34-21-26(32-3)27(35)22-34/h5-8,12,14-16,24,26-27,32,35,37H,4,9-11,13,17-22H2,1-3H3/t24-,26-,27+,31+/m1/s1
InChIKey	REGMATMFVYJQML-ZNGHFDKBSA-N
XLogP	4.28
TPSA	94.50 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone (CID 143558385) is [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone is CCOCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)[C@@H]1CCCN(C(=O)N2C[C@H](O)[C@H](NC)C2)C1.

What is the InChIKey of [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone?

The InChIKey is REGMATMFVYJQML-ZNGHFDKBSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-4-38-19-10-9-17-31(37,25-14-6-8-16-29(25)39-28-15-7-5-12-23(28)2)24-13-11-18-33(20-24)30(36)34-21-26(32-3)27(35)22-34/h5-8,12,14-16,24,26-27,32,35,37H,4,9-11,13,17-22H2,1-3H3/t24-,26-,27+,31+/m1/s1.

What are the key properties of [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone?

[(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 539.72 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143558385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).