5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid

C15H20N2O4 — CID 175357023

IUPAC5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1ccnc(CCC=CC(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-12-8-9-16-11(10-12)6-4-5-7-13(18)19/h5,7-10H,4,6H2,1-3H3,(H,18,19)(H,16,17,20)
InChIKeyHBXRSJMZIXKDTK-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.00
Rot. Bonds5

About 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid

5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid (PubChem CID 175357023) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid.

Molecular Properties

Compound Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid
PubChem CID175357023
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1ccnc(CCC=CC(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-12-8-9-16-11(10-12)6-4-5-7-13(18)19/h5,7-10H,4,6H2,1-3H3,(H,18,19)(H,16,17,20)
InChIKeyHBXRSJMZIXKDTK-UHFFFAOYSA-N
XLogP3.00
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.00
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

tert-butyl N-(2-acetyl-4-pyridinyl)carbamate
CID 69108642
[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]boronic acid
CID 67328274
tert-butyl N-(2-ethynyl-4-pyridinyl)carbamate
CID 121231998
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
tert-butyl N-[2-(difluoromethoxy)-4-pyridinyl]carbamate
CID 175169131
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
tert-butyl N-[2-[methyl-[(Z)-prop-2-enylideneamino]amino]-4-pyridinyl]carbamate
CID 129192615
tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate
CID 107240029
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
CID 107239900
tert-butyl N-(2-piperidin-3-yl-4-pyridinyl)carbamate
CID 132550440
tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 54197317

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid?
The IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid (CID 175357023) is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid.
What is the SMILES notation for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid?
The canonical SMILES for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid is CC(C)(C)OC(=O)Nc1ccnc(CCC=CC(=O)O)c1.
What is the InChIKey of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid?
The InChIKey is HBXRSJMZIXKDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-12-8-9-16-11(10-12)6-4-5-7-13(18)19/h5,7-10H,4,6H2,1-3H3,(H,18,19)(H,16,17,20).
What are the key properties of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid?
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid is sourced from PubChem (CID 175357023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).