tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate

C13H19ClN2O4 — CID 161046296

IUPACtert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccn1.CCOC=O
InChIInChI=1S/C10H13ClN2O2.C3H6O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8;1-2-5-3-4/h4-6H,1-3H3,(H,12,13,14);3H,2H2,1H3
InChIKeyUBNQYHPJDFHZNP-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate

tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate (PubChem CID 161046296) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate
PubChem CID161046296
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Nametert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccn1.CCOC=O
InChIInChI=1S/C10H13ClN2O2.C3H6O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8;1-2-5-3-4/h4-6H,1-3H3,(H,12,13,14);3H,2H2,1H3
InChIKeyUBNQYHPJDFHZNP-UHFFFAOYSA-N
XLogP3.26
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115968525
N-(4-chloro-2-pyridinyl)-3-ethoxypropanamide
CID 115626770
ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
CID 165379044
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
4-chloropyridine-2-carboxylic acid;ethanol;ethyl N-(4-chloro-2-pyridinyl)carbamate
CID 157211318
tert-butyl N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate;ethyl formate
CID 160959566
N-(4-chloro-2-pyridinyl)-3-(dimethylamino)propanamide
CID 130770747
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate?
The IUPAC name of tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate (CID 161046296) is tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate.
What is the SMILES notation for tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate?
The canonical SMILES for tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate is CC(C)(C)OC(=O)Nc1cc(Cl)ccn1.CCOC=O.
What is the InChIKey of tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate?
The InChIKey is UBNQYHPJDFHZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2.C3H6O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8;1-2-5-3-4/h4-6H,1-3H3,(H,12,13,14);3H,2H2,1H3.
What are the key properties of tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate?
tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate has a molecular weight of 302.76 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate is sourced from PubChem (CID 161046296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).