tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate

C21H24N4O2 — CID 118280006

IUPACtert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cncc(-c2ccc(C#N)cc2N)c1
InChIInChI=1S/C21H24N4O2/c1-5-6-19(25-20(26)27-21(2,3)4)16-10-15(12-24-13-16)17-8-7-14(11-22)9-18(17)23/h5,7-10,12-13,19H,1,6,23H2,2-4H3,(H,25,26)/t19-/m0/s1
InChIKeyOQGLDBUCSVJFAA-IBGZPJMESA-N
MW364.45 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate (PubChem CID 118280006) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate
PubChem CID118280006
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Nametert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cncc(-c2ccc(C#N)cc2N)c1
InChIInChI=1S/C21H24N4O2/c1-5-6-19(25-20(26)27-21(2,3)4)16-10-15(12-24-13-16)17-8-7-14(11-22)9-18(17)23/h5,7-10,12-13,19H,1,6,23H2,2-4H3,(H,25,26)/t19-/m0/s1
InChIKeyOQGLDBUCSVJFAA-IBGZPJMESA-N
XLogP4.34
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate
CID 123653509
tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
tert-butyl N-[(1S)-1-(5-amino-3-pyridinyl)-3,3-difluoropropyl]carbamate
CID 172594101
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid
CID 10785112
methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate
CID 140891185
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate
CID 123198833
tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 123374562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate (CID 118280006) is tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)c1cncc(-c2ccc(C#N)cc2N)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate?
The InChIKey is OQGLDBUCSVJFAA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O2/c1-5-6-19(25-20(26)27-21(2,3)4)16-10-15(12-24-13-16)17-8-7-14(11-22)9-18(17)23/h5,7-10,12-13,19H,1,6,23H2,2-4H3,(H,25,26)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-(2-amino-4-cyanophenyl)-3-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 118280006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).