tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate

C30H39N3O4 — CID 87717313

IUPACtert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)CC(C(=O)N(C)C#N)c1cccc(-c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C30H39N3O4/c1-21(2)18-27(28(34)32(6)20-31)24-9-7-8-23(19-24)22-10-12-25(13-11-22)36-26-14-16-33(17-15-26)29(35)37-30(3,4)5/h7-13,19,21,26-27H,14-18H2,1-6H3
InChIKeyJUYALXOBUNUTDP-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.20
Rot. Bonds7

About tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate (PubChem CID 87717313) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate
PubChem CID87717313
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Nametert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)CC(C(=O)N(C)C#N)c1cccc(-c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C30H39N3O4/c1-21(2)18-27(28(34)32(6)20-31)24-9-7-8-23(19-24)22-10-12-25(13-11-22)36-26-14-16-33(17-15-26)29(35)37-30(3,4)5/h7-13,19,21,26-27H,14-18H2,1-6H3
InChIKeyJUYALXOBUNUTDP-UHFFFAOYSA-N
XLogP6.20
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide
CID 10182349
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
2-methoxy-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 70065571
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 18700084
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl 4-[3-hydroxy-4-[methoxycarbonyl-(3-phenylphenyl)carbamoyl]phenoxy]piperidine-1-carboxylate
CID 66990272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate (CID 87717313) is tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate is CC(C)CC(C(=O)N(C)C#N)c1cccc(-c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is JUYALXOBUNUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-21(2)18-27(28(34)32(6)20-31)24-9-7-8-23(19-24)22-10-12-25(13-11-22)36-26-14-16-33(17-15-26)29(35)37-30(3,4)5/h7-13,19,21,26-27H,14-18H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 87717313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).