benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate

C30H38N4O4 — CID 139809403

IUPACbenzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate
SMILESN#Cc1ccc(OCCC2CCCCN2C(=O)[C@H](CC(=O)OCc2ccccc2)NC2CCNCC2)cc1
InChIInChI=1S/C30H38N4O4/c31-21-23-9-11-27(12-10-23)37-19-15-26-8-4-5-18-34(26)30(36)28(33-25-13-16-32-17-14-25)20-29(35)38-22-24-6-2-1-3-7-24/h1-3,6-7,9-12,25-26,28,32-33H,4-5,8,13-20,22H2/t26?,28-/m0/s1
InChIKeyIXNXOWZDDZAYAD-RXBHZZDJSA-N
MW518.66 g/mol
LogP3.55
Rot. Bonds11

About benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate

benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate (PubChem CID 139809403) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate
PubChem CID139809403
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Namebenzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate
SMILESN#Cc1ccc(OCCC2CCCCN2C(=O)[C@H](CC(=O)OCc2ccccc2)NC2CCNCC2)cc1
InChIInChI=1S/C30H38N4O4/c31-21-23-9-11-27(12-10-23)37-19-15-26-8-4-5-18-34(26)30(36)28(33-25-13-16-32-17-14-25)20-29(35)38-22-24-6-2-1-3-7-24/h1-3,6-7,9-12,25-26,28,32-33H,4-5,8,13-20,22H2/t26?,28-/m0/s1
InChIKeyIXNXOWZDDZAYAD-RXBHZZDJSA-N
XLogP3.55
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate with MolForge

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Related Compounds

4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378
(4-cyanophenyl)methyl 3-phenoxypropanoate
CID 23856865
2-(3-oxo-3-phenylmethoxypropyl)piperidine-1-carboxylate
CID 46942259
2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 6733946
benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate
CID 159798901
4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 78942373
[2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone
CID 10179058
2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile
CID 104689801
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2376311
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate?
The IUPAC name of benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate (CID 139809403) is benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate.
What is the SMILES notation for benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate?
The canonical SMILES for benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate is N#Cc1ccc(OCCC2CCCCN2C(=O)[C@H](CC(=O)OCc2ccccc2)NC2CCNCC2)cc1.
What is the InChIKey of benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate?
The InChIKey is IXNXOWZDDZAYAD-RXBHZZDJSA-N. The full InChI is InChI=1S/C30H38N4O4/c31-21-23-9-11-27(12-10-23)37-19-15-26-8-4-5-18-34(26)30(36)28(33-25-13-16-32-17-14-25)20-29(35)38-22-24-6-2-1-3-7-24/h1-3,6-7,9-12,25-26,28,32-33H,4-5,8,13-20,22H2/t26?,28-/m0/s1.
What are the key properties of benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate?
benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate has a molecular weight of 518.66 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate is sourced from PubChem (CID 139809403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).