benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate

C26H25Cl2NO3 — CID 45104644

IUPACbenzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25Cl2NO3/c27-23-10-6-20(7-11-23)26(31,21-8-12-24(28)13-9-21)22-14-16-29(17-15-22)25(30)32-18-19-4-2-1-3-5-19/h1-13,22,31H,14-18H2
InChIKeyNMUOXRFNJJCSJQ-UHFFFAOYSA-N
MW470.40 g/mol
LogP6.28
Rot. Bonds5

About benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate

benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 45104644) has the molecular formula C26H25Cl2NO3 and a molecular weight of 470.40 g/mol. Its IUPAC name is benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID45104644
Molecular FormulaC26H25Cl2NO3
Molecular Weight470.40 g/mol
Exact Mass469.12
IUPAC Namebenzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25Cl2NO3/c27-23-10-6-20(7-11-23)26(31,21-8-12-24(28)13-9-21)22-14-16-29(17-15-22)25(30)32-18-19-4-2-1-3-5-19/h1-13,22,31H,14-18H2
InChIKeyNMUOXRFNJJCSJQ-UHFFFAOYSA-N
XLogP6.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065
benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104642
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate (CID 45104644) is benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is NMUOXRFNJJCSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO3/c27-23-10-6-20(7-11-23)26(31,21-8-12-24(28)13-9-21)22-14-16-29(17-15-22)25(30)32-18-19-4-2-1-3-5-19/h1-13,22,31H,14-18H2.
What are the key properties of benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 470.40 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 45104644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).