[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate

C13H17ClN2O4 — CID 151937119

IUPAC[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
SMILESCC(=O)OCN(C(=O)OC(C)(C)C)c1cc(Cl)ccn1
InChIInChI=1S/C13H17ClN2O4/c1-9(17)19-8-16(12(18)20-13(2,3)4)11-7-10(14)5-6-15-11/h5-7H,8H2,1-4H3
InChIKeyTTWKRBWMDXSBRQ-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.00
Rot. Bonds3

About [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate

[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate (PubChem CID 151937119) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate.

Molecular Properties

Compound Name[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
PubChem CID151937119
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
SMILESCC(=O)OCN(C(=O)OC(C)(C)C)c1cc(Cl)ccn1
InChIInChI=1S/C13H17ClN2O4/c1-9(17)19-8-16(12(18)20-13(2,3)4)11-7-10(14)5-6-15-11/h5-7H,8H2,1-4H3
InChIKeyTTWKRBWMDXSBRQ-UHFFFAOYSA-N
XLogP3.00
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
The IUPAC name of [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate (CID 151937119) is [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate.
What is the SMILES notation for [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
The canonical SMILES for [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate is CC(=O)OCN(C(=O)OC(C)(C)C)c1cc(Cl)ccn1.
What is the InChIKey of [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
The InChIKey is TTWKRBWMDXSBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-9(17)19-8-16(12(18)20-13(2,3)4)11-7-10(14)5-6-15-11/h5-7H,8H2,1-4H3.
What are the key properties of [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate has a molecular weight of 300.74 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate is sourced from PubChem (CID 151937119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).