methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid

C26H31NO7 — CID 146160203

IUPACmethyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H29NO3.C2H2O4/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11,21,27H,12-17H2,1-2H3;(H,3,4)(H,5,6)/t21?,24-;/m1./s1
InChIKeyPEFYUSZBWILOFC-NWGKKINUSA-N
MW469.53 g/mol
LogP2.56
Rot. Bonds5

About methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid

methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid (PubChem CID 146160203) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid
PubChem CID146160203
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Namemethyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H29NO3.C2H2O4/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11,21,27H,12-17H2,1-2H3;(H,3,4)(H,5,6)/t21?,24-;/m1./s1
InChIKeyPEFYUSZBWILOFC-NWGKKINUSA-N
XLogP2.56
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1R,2S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid
CID 46901462
cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate
CID 53248109
methyl 1-phenyl-2-(piperidin-1-ylmethyl)cyclobutane-1-carboxylate
CID 70277896
methyl 2-(aminomethyl)-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 90071602
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine
CID 172731194
2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid
CID 68768689
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
1-(cyclopropylmethyl)-4-phenylpiperidin-4-ol
CID 3064338
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 68772424

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid?
The IUPAC name of methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid (CID 146160203) is methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid.
What is the SMILES notation for methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid?
The canonical SMILES for methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid is COC(=O)[C@@]1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid?
The InChIKey is PEFYUSZBWILOFC-NWGKKINUSA-N. The full InChI is InChI=1S/C24H29NO3.C2H2O4/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11,21,27H,12-17H2,1-2H3;(H,3,4)(H,5,6)/t21?,24-;/m1./s1.
What are the key properties of methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid?
methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid has a molecular weight of 469.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid is sourced from PubChem (CID 146160203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).