tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate

C26H34N2O4 — CID 95154618

IUPACtert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate
SMILESCN(C[C@H]1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)27(4)17-21-9-8-16-28(18-21)24(29)22-14-12-20(13-15-22)19-31-23-10-6-5-7-11-23/h5-7,10-15,21H,8-9,16-19H2,1-4H3/t21-/m1/s1
InChIKeySAUPVZDLFWXVAQ-OAQYLSRUSA-N
MW438.57 g/mol
LogP4.98
Rot. Bonds6

About tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate (PubChem CID 95154618) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate
PubChem CID95154618
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Nametert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate
SMILESCN(C[C@H]1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)27(4)17-21-9-8-16-28(18-21)24(29)22-14-12-20(13-15-22)19-31-23-10-6-5-7-11-23/h5-7,10-15,21H,8-9,16-19H2,1-4H3/t21-/m1/s1
InChIKeySAUPVZDLFWXVAQ-OAQYLSRUSA-N
XLogP4.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[1-(2-benzoylbenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587387
tert-butyl N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52512093
[3-(methylamino)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 119490079
tert-butyl N-[[1-(5-ethylfuran-2-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796215
2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129008282
tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796330
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate
CID 47796274
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl N-[[1-(4-fluorobenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate (CID 95154618) is tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate is CN(C[C@H]1CCCN(C(=O)c2ccc(COc3ccccc3)cc2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is SAUPVZDLFWXVAQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)27(4)17-21-9-8-16-28(18-21)24(29)22-14-12-20(13-15-22)19-31-23-10-6-5-7-11-23/h5-7,10-15,21H,8-9,16-19H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 95154618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).