benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate

C26H35NO4 — CID 21436242

IUPACbenzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCCC(O)(CC)C1CCCN(C(=O)OCc2ccccc2)C1Cc1ccc(OC)cc1
InChIInChI=1S/C26H35NO4/c1-4-26(29,5-2)23-12-9-17-27(25(28)31-19-21-10-7-6-8-11-21)24(23)18-20-13-15-22(30-3)16-14-20/h6-8,10-11,13-16,23-24,29H,4-5,9,12,17-19H2,1-3H3
InChIKeyOGSVNVMILDLFEI-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.21
Rot. Bonds8

About benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate

benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate (PubChem CID 21436242) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
PubChem CID21436242
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Namebenzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCCC(O)(CC)C1CCCN(C(=O)OCc2ccccc2)C1Cc1ccc(OC)cc1
InChIInChI=1S/C26H35NO4/c1-4-26(29,5-2)23-12-9-17-27(25(28)31-19-21-10-7-6-8-11-21)24(23)18-20-13-15-22(30-3)16-14-20/h6-8,10-11,13-16,23-24,29H,4-5,9,12,17-19H2,1-3H3
InChIKeyOGSVNVMILDLFEI-UHFFFAOYSA-N
XLogP5.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 58697625
benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 163370205
benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 71535204
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl (2R,3R)-2-methoxy-3-phenylmethoxypiperidine-1-carboxylate
CID 10498412
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate (CID 21436242) is benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate is CCC(O)(CC)C1CCCN(C(=O)OCc2ccccc2)C1Cc1ccc(OC)cc1.
What is the InChIKey of benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is OGSVNVMILDLFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-4-26(29,5-2)23-12-9-17-27(25(28)31-19-21-10-7-6-8-11-21)24(23)18-20-13-15-22(30-3)16-14-20/h6-8,10-11,13-16,23-24,29H,4-5,9,12,17-19H2,1-3H3.
What are the key properties of benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 21436242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).