tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate

C16H24FN3O3 — CID 126454960

IUPACtert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCC#N)C(=O)N1CCC=C(F)C1
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-15(22)19-13(8-4-5-9-18)14(21)20-10-6-7-12(17)11-20/h7,13H,4-6,8,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyQHXUQXHBGSZFSQ-CYBMUJFWSA-N
MW325.38 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate (PubChem CID 126454960) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate
PubChem CID126454960
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Nametert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCC#N)C(=O)N1CCC=C(F)C1
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-15(22)19-13(8-4-5-9-18)14(21)20-10-6-7-12(17)11-20/h7,13H,4-6,8,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyQHXUQXHBGSZFSQ-CYBMUJFWSA-N
XLogP2.66
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
tert-butyl N-[(2S)-6-amino-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexan-2-yl]carbamate
CID 86596622
tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
CID 45092144
tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 171725067
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 175247381
ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
tert-butyl N-[1-(4-aminopiperidin-1-yl)-1-oxopentan-2-yl]carbamate
CID 50987865
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11224415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate (CID 126454960) is tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCC#N)C(=O)N1CCC=C(F)C1.
What is the InChIKey of tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate?
The InChIKey is QHXUQXHBGSZFSQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-16(2,3)23-15(22)19-13(8-4-5-9-18)14(21)20-10-6-7-12(17)11-20/h7,13H,4-6,8,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate has a molecular weight of 325.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-cyano-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 126454960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).