oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C26H32N2O6 — CID 163328359

IUPACoxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1)N1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O2.C2H2O4/c27-24(26-13-4-5-14-26)22-11-15-25(16-12-22)18-21-9-6-10-23(17-21)28-19-20-7-2-1-3-8-20;3-1(4)2(5)6/h1-3,6-10,17,22H,4-5,11-16,18-19H2;(H,3,4)(H,5,6)
InChIKeyZYCAJILWRHDUKP-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.26
Rot. Bonds6

About oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 163328359) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Nameoxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID163328359
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nameoxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1)N1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O2.C2H2O4/c27-24(26-13-4-5-14-26)22-11-15-25(16-12-22)18-21-9-6-10-23(17-21)28-19-20-7-2-1-3-8-20;3-1(4)2(5)6/h1-3,6-10,17,22H,4-5,11-16,18-19H2;(H,3,4)(H,5,6)
InChIKeyZYCAJILWRHDUKP-UHFFFAOYSA-N
XLogP3.26
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163
ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate
CID 20980140
diphenyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanol;oxalic acid
CID 163328691
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
N-benzyl-N-methyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076502
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076504
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90484118
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanone;hydrochloride
CID 163328056
2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919
N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328501

Frequently Asked Questions

What is the IUPAC name of oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 163328359) is oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1)N1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZYCAJILWRHDUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.C2H2O4/c27-24(26-13-4-5-14-26)22-11-15-25(16-12-22)18-21-9-6-10-23(17-21)28-19-20-7-2-1-3-8-20;3-1(4)2(5)6/h1-3,6-10,17,22H,4-5,11-16,18-19H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 468.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 163328359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).