tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate

C14H21N3O4 — CID 144636845

IUPACtert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(N)=O.COC(=O)/C=C/c1ccc(N)nc1
InChIInChI=1S/C9H10N2O2.C5H11NO2/c1-13-9(12)5-3-7-2-4-8(10)11-6-7;1-5(2,3)8-4(6)7/h2-6H,1H3,(H2,10,11);1-3H3,(H2,6,7)/b5-3+;
InChIKeyCRXNONROVLETIF-WGCWOXMQSA-N
MW295.34 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate

tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate (PubChem CID 144636845) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
PubChem CID144636845
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(N)=O.COC(=O)/C=C/c1ccc(N)nc1
InChIInChI=1S/C9H10N2O2.C5H11NO2/c1-13-9(12)5-3-7-2-4-8(10)11-6-7;1-5(2,3)8-4(6)7/h2-6H,1H3,(H2,10,11);1-3H3,(H2,6,7)/b5-3+;
InChIKeyCRXNONROVLETIF-WGCWOXMQSA-N
XLogP1.73
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
methyl 3-[6-(ethylamino)-3-pyridinyl]prop-2-enoate
CID 156788689
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819
methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate
CID 77340011
5-[(E)-3-methyliminobut-1-enyl]pyridin-2-amine
CID 123864550
methyl 3-(5-amino-6-methoxy-3-pyridinyl)prop-2-enoate
CID 169478969
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
methyl (E)-3-[4-(2-hydroxyethylamino)phenyl]prop-2-enoate
CID 18943724
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate (CID 144636845) is tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate is CC(C)(C)OC(N)=O.COC(=O)/C=C/c1ccc(N)nc1.
What is the InChIKey of tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate?
The InChIKey is CRXNONROVLETIF-WGCWOXMQSA-N. The full InChI is InChI=1S/C9H10N2O2.C5H11NO2/c1-13-9(12)5-3-7-2-4-8(10)11-6-7;1-5(2,3)8-4(6)7/h2-6H,1H3,(H2,10,11);1-3H3,(H2,6,7)/b5-3+;.
What are the key properties of tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate?
tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate has a molecular weight of 295.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 144636845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).