(E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid

C14H18N2O4 — CID 66935523

IUPAC(E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\c1ccncc1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-9-11(12(17)18)8-10-4-6-15-7-5-10/h4-8H,9H2,1-3H3,(H,16,19)(H,17,18)/b11-8+
InChIKeyIWRDWDMRCHHMBC-DHZHZOJOSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds4

About (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid

(E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid (PubChem CID 66935523) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid
PubChem CID66935523
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\c1ccncc1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-9-11(12(17)18)8-10-4-6-15-7-5-10/h4-8H,9H2,1-3H3,(H,16,19)(H,17,18)/b11-8+
InChIKeyIWRDWDMRCHHMBC-DHZHZOJOSA-N
XLogP2.07
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
CID 66935047
tert-butyl N-(2-oxo-5-pyridin-4-ylpentyl)carbamate
CID 91063103
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[2-[2-[(E)-2-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate
CID 53238550
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
tert-butyl N-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]carbamate
CID 165468430
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-4-ylethyl]carbamate
CID 175783177
tert-butyl N-[3-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]carbamate
CID 89001171
tert-butyl N-[(2Z)-2-amino-2-[(E)-benzylidenehydrazinylidene]ethyl]carbamate
CID 54672196
tert-butyl N-[2-(pyridin-4-ylmethylamino)propyl]carbamate
CID 103387526
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid (CID 66935523) is (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid is CC(C)(C)OC(=O)NC/C(=C\c1ccncc1)C(=O)O.
What is the InChIKey of (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid?
The InChIKey is IWRDWDMRCHHMBC-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-9-11(12(17)18)8-10-4-6-15-7-5-10/h4-8H,9H2,1-3H3,(H,16,19)(H,17,18)/b11-8+.
What are the key properties of (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid?
(E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 66935523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).