oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol

C29H33NO7 — CID 56946682

IUPACoxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol
SMILESCOc1ccccc1OCCNC[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@@H]1O.O=C(O)C(=O)O
InChIInChI=1S/C27H31NO3.C2H2O4/c1-30-24-14-8-9-15-25(24)31-19-18-28-20-21-16-17-27(26(21)29,22-10-4-2-5-11-22)23-12-6-3-7-13-23;3-1(4)2(5)6/h2-15,21,26,28-29H,16-20H2,1H3;(H,3,4)(H,5,6)/t21-,26-;/m1./s1
InChIKeyHWGQQBMGHLWCIW-JEHHVLJISA-N
MW507.58 g/mol
LogP3.58
Rot. Bonds9

About oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol

oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol (PubChem CID 56946682) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol.

Molecular Properties

Compound Nameoxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol
PubChem CID56946682
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Nameoxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol
SMILESCOc1ccccc1OCCNC[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@@H]1O.O=C(O)C(=O)O
InChIInChI=1S/C27H31NO3.C2H2O4/c1-30-24-14-8-9-15-25(24)31-19-18-28-20-21-16-17-27(26(21)29,22-10-4-2-5-11-22)23-12-6-3-7-13-23;3-1(4)2(5)6/h2-15,21,26,28-29H,16-20H2,1H3;(H,3,4)(H,5,6)/t21-,26-;/m1./s1
InChIKeyHWGQQBMGHLWCIW-JEHHVLJISA-N
XLogP3.58
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol with MolForge

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Related Compounds

N-[(4-chlorocyclohexyl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 106123587
N-[2-(2-methoxyphenoxy)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 100551991
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 81039512
2-[2-[(2-hydroxycyclopentyl)methylamino]ethoxy]benzoic acid
CID 103255159
oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one
CID 56946574
N-(cyclohex-3-en-1-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
CID 60663419
2-(2-methoxyphenoxy)-N-(2-pyridin-2-yloxyethyl)ethanamine;oxalic acid
CID 21321292
N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
CID 155563001
2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid
CID 107419482
N-cyclopropyl-4-[2-(2-methoxyphenoxy)ethylamino]butanamide
CID 79379590
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
CID 134157330
1-cyclopropyl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 47127459

Frequently Asked Questions

What is the IUPAC name of oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol?
The IUPAC name of oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol (CID 56946682) is oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol.
What is the SMILES notation for oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol?
The canonical SMILES for oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol is COc1ccccc1OCCNC[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@@H]1O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol?
The InChIKey is HWGQQBMGHLWCIW-JEHHVLJISA-N. The full InChI is InChI=1S/C27H31NO3.C2H2O4/c1-30-24-14-8-9-15-25(24)31-19-18-28-20-21-16-17-27(26(21)29,22-10-4-2-5-11-22)23-12-6-3-7-13-23;3-1(4)2(5)6/h2-15,21,26,28-29H,16-20H2,1H3;(H,3,4)(H,5,6)/t21-,26-;/m1./s1.
What are the key properties of oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol?
oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol has a molecular weight of 507.58 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol is sourced from PubChem (CID 56946682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).