(3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid

C30H41NO6 — CID 67647141

IUPAC(3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid
SMILESC=CCc1ccc(OC[C@H]2CN(CCCCCC)CC[C@@H]2c2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C28H39NO2.C2H2O4/c1-4-6-7-11-18-29-19-17-26(24-13-9-8-10-14-24)25(21-29)22-31-27-16-15-23(12-5-2)20-28(27)30-3;3-1(4)2(5)6/h5,8-10,13-16,20,25-26H,2,4,6-7,11-12,17-19,21-22H2,1,3H3;(H,3,4)(H,5,6)/t25-,26-;/m1./s1
InChIKeyBWPOGZBZYOZSKM-JUJAXGASSA-N
MW511.66 g/mol
LogP5.64
Rot. Bonds12

About (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid

(3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid (PubChem CID 67647141) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid.

Molecular Properties

Compound Name(3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid
PubChem CID67647141
Molecular FormulaC30H41NO6
Molecular Weight511.66 g/mol
Exact Mass511.29
IUPAC Name(3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid
SMILESC=CCc1ccc(OC[C@H]2CN(CCCCCC)CC[C@@H]2c2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C28H39NO2.C2H2O4/c1-4-6-7-11-18-29-19-17-26(24-13-9-8-10-14-24)25(21-29)22-31-27-16-15-23(12-5-2)20-28(27)30-3;3-1(4)2(5)6/h5,8-10,13-16,20,25-26H,2,4,6-7,11-12,17-19,21-22H2,1,3H3;(H,3,4)(H,5,6)/t25-,26-;/m1./s1
InChIKeyBWPOGZBZYOZSKM-JUJAXGASSA-N
XLogP5.64
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid?
The IUPAC name of (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid (CID 67647141) is (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid.
What is the SMILES notation for (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid?
The canonical SMILES for (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid is C=CCc1ccc(OC[C@H]2CN(CCCCCC)CC[C@@H]2c2ccccc2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid?
The InChIKey is BWPOGZBZYOZSKM-JUJAXGASSA-N. The full InChI is InChI=1S/C28H39NO2.C2H2O4/c1-4-6-7-11-18-29-19-17-26(24-13-9-8-10-14-24)25(21-29)22-31-27-16-15-23(12-5-2)20-28(27)30-3;3-1(4)2(5)6/h5,8-10,13-16,20,25-26H,2,4,6-7,11-12,17-19,21-22H2,1,3H3;(H,3,4)(H,5,6)/t25-,26-;/m1./s1.
What are the key properties of (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid?
(3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid has a molecular weight of 511.66 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid is sourced from PubChem (CID 67647141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).