tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate

C17H23ClN2O4 — CID 122501479

IUPACtert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C)CCOc2c1cc(C1(C)CO1)nc2Cl
InChIInChI=1S/C17H23ClN2O4/c1-15(2,3)24-14(21)20-16(4)6-7-22-12-10(16)8-11(19-13(12)18)17(5)9-23-17/h8H,6-7,9H2,1-5H3,(H,20,21)
InChIKeyYNKVVQBIVDPUIO-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate

tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate (PubChem CID 122501479) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
PubChem CID122501479
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nametert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C)CCOc2c1cc(C1(C)CO1)nc2Cl
InChIInChI=1S/C17H23ClN2O4/c1-15(2,3)24-14(21)20-16(4)6-7-22-12-10(16)8-11(19-13(12)18)17(5)9-23-17/h8H,6-7,9H2,1-5H3,(H,20,21)
InChIKeyYNKVVQBIVDPUIO-UHFFFAOYSA-N
XLogP3.50
TPSA72.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4S)-8-chloro-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-methyl-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate
CID 157181417
tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate
CID 171624143
tert-butyl N-[(3R)-5-(1-cyclopropylethenyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate
CID 164740642
tert-butyl N-(5-amino-1-methyl-2,3-dihydroinden-1-yl)carbamate
CID 177368501
tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 139332080
tert-butyl N-[3-(4-chloro-2-pyridinyl)oxetan-3-yl]carbamate
CID 166161006
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate
CID 106300353
tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate
CID 141375794
tert-butyl N-[(3R)-6,6-dimethyl-3-methylsilyloxan-3-yl]carbamate
CID 174002127
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate
CID 159152951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate (CID 122501479) is tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C)CCOc2c1cc(C1(C)CO1)nc2Cl.
What is the InChIKey of tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?
The InChIKey is YNKVVQBIVDPUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-15(2,3)24-14(21)20-16(4)6-7-22-12-10(16)8-11(19-13(12)18)17(5)9-23-17/h8H,6-7,9H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate?
tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate has a molecular weight of 354.83 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-chloro-4-methyl-6-(2-methyloxiran-2-yl)-2,3-dihydropyrano[2,3-c]pyridin-4-yl]carbamate is sourced from PubChem (CID 122501479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).