tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate

C26H38ClN3O6 — CID 124998750

IUPACtert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38ClN3O6/c1-25(2,3)36-24(33)28(4)17-23(32)30-10-6-9-26(18-30,16-22(31)29-11-13-34-14-12-29)19-35-21-8-5-7-20(27)15-21/h5,7-8,15H,6,9-14,16-19H2,1-4H3/t26-/m0/s1
InChIKeyRJXWLTMZKKFIPT-SANMLTNESA-N
MW524.06 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 124998750) has the molecular formula C26H38ClN3O6 and a molecular weight of 524.06 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate
PubChem CID124998750
Molecular FormulaC26H38ClN3O6
Molecular Weight524.06 g/mol
Exact Mass523.24
IUPAC Nametert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38ClN3O6/c1-25(2,3)36-24(33)28(4)17-23(32)30-10-6-9-26(18-30,16-22(31)29-11-13-34-14-12-29)19-35-21-8-5-7-20(27)15-21/h5,7-8,15H,6,9-14,16-19H2,1-4H3/t26-/m0/s1
InChIKeyRJXWLTMZKKFIPT-SANMLTNESA-N
XLogP3.44
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078169
5-amino-1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]pentan-1-one
CID 124968059
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125006887
2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110164631
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124959548
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124991164
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124966929
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125023568
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125023569
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 125001079
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate (CID 124998750) is tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is RJXWLTMZKKFIPT-SANMLTNESA-N. The full InChI is InChI=1S/C26H38ClN3O6/c1-25(2,3)36-24(33)28(4)17-23(32)30-10-6-9-26(18-30,16-22(31)29-11-13-34-14-12-29)19-35-21-8-5-7-20(27)15-21/h5,7-8,15H,6,9-14,16-19H2,1-4H3/t26-/m0/s1.
What are the key properties of tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 524.06 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 124998750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).