chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate

C13H17ClN2O4 — CID 165441031

IUPACchloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
SMILESCc1ncc(NC(=O)OC(C)(C)C)cc1C(=O)OCCl
InChIInChI=1S/C13H17ClN2O4/c1-8-10(11(17)19-7-14)5-9(6-15-8)16-12(18)20-13(2,3)4/h5-6H,7H2,1-4H3,(H,16,18)
InChIKeyRYIVSIXYEHXVOO-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.09
Rot. Bonds3

About chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate

chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate (PubChem CID 165441031) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namechloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
PubChem CID165441031
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Namechloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
SMILESCc1ncc(NC(=O)OC(C)(C)C)cc1C(=O)OCCl
InChIInChI=1S/C13H17ClN2O4/c1-8-10(11(17)19-7-14)5-9(6-15-8)16-12(18)20-13(2,3)4/h5-6H,7H2,1-4H3,(H,16,18)
InChIKeyRYIVSIXYEHXVOO-UHFFFAOYSA-N
XLogP3.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 165440698
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate
CID 140703879
ethyl 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 58563500
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398510
tert-butyl N-[6-(3,5-dimethylanilino)-3-pyridinyl]carbamate
CID 113017105
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate
CID 174776753
tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate
CID 176549218
tert-butyl N-(5-hydroxy-3-pyridinyl)carbamate
CID 57421818
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The IUPAC name of chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate (CID 165441031) is chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate.
What is the SMILES notation for chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The canonical SMILES for chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate is Cc1ncc(NC(=O)OC(C)(C)C)cc1C(=O)OCCl.
What is the InChIKey of chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The InChIKey is RYIVSIXYEHXVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8-10(11(17)19-7-14)5-9(6-15-8)16-12(18)20-13(2,3)4/h5-6H,7H2,1-4H3,(H,16,18).
What are the key properties of chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate has a molecular weight of 300.74 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate is sourced from PubChem (CID 165441031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).