tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate

C20H26IN3O3 — CID 67268662

IUPACtert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)N[C@H](C#N)Cc1ccc(I)cc1
InChIInChI=1S/C20H26IN3O3/c1-20(2,3)27-19(26)24-11-5-4-6-17(24)18(25)23-16(13-22)12-14-7-9-15(21)10-8-14/h7-10,16-17H,4-6,11-12H2,1-3H3,(H,23,25)/t16-,17?/m0/s1
InChIKeyMFOAVAXRKPJOLV-BHWOMJMDSA-N
MW483.35 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 67268662) has the molecular formula C20H26IN3O3 and a molecular weight of 483.35 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID67268662
Molecular FormulaC20H26IN3O3
Molecular Weight483.35 g/mol
Exact Mass483.10
IUPAC Nametert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)N[C@H](C#N)Cc1ccc(I)cc1
InChIInChI=1S/C20H26IN3O3/c1-20(2,3)27-19(26)24-11-5-4-6-17(24)18(25)23-16(13-22)12-14-7-9-15(21)10-8-14/h7-10,16-17H,4-6,11-12H2,1-3H3,(H,23,25)/t16-,17?/m0/s1
InChIKeyMFOAVAXRKPJOLV-BHWOMJMDSA-N
XLogP3.63
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
tert-butyl 2-[[1-amino-3-[4-(6-cyano-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 76700702
tert-butyl (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl 2-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 67269266
tert-butyl (2R)-2-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 95179847
tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 163978389
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971285
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate (CID 67268662) is tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)N[C@H](C#N)Cc1ccc(I)cc1.
What is the InChIKey of tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is MFOAVAXRKPJOLV-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H26IN3O3/c1-20(2,3)27-19(26)24-11-5-4-6-17(24)18(25)23-16(13-22)12-14-7-9-15(21)10-8-14/h7-10,16-17H,4-6,11-12H2,1-3H3,(H,23,25)/t16-,17?/m0/s1.
What are the key properties of tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 483.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 67268662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).