tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate

C19H28ClN3O5 — CID 58820603

IUPACtert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate
SMILESCC(Cl)OC(=O)N(C)c1ncccc1CCC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28ClN3O5/c1-13(20)27-18(26)23(6)16-14(8-7-11-21-16)9-10-15(24)12-22(5)17(25)28-19(2,3)4/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyRYIZMHMYCNPZEU-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate (PubChem CID 58820603) has the molecular formula C19H28ClN3O5 and a molecular weight of 413.90 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate
PubChem CID58820603
Molecular FormulaC19H28ClN3O5
Molecular Weight413.90 g/mol
Exact Mass413.17
IUPAC Nametert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate
SMILESCC(Cl)OC(=O)N(C)c1ncccc1CCC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28ClN3O5/c1-13(20)27-18(26)23(6)16-14(8-7-11-21-16)9-10-15(24)12-22(5)17(25)28-19(2,3)4/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyRYIZMHMYCNPZEU-UHFFFAOYSA-N
XLogP3.61
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate
CID 153297641
[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137471335
tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
CID 141274850
3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
CID 156628846
tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride
CID 159954561
tert-butyl N-[2-[(3-carbamoyl-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 141414305
chloromethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate
CID 142619302
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
tert-butyl N-[2-(7-ethyl-8-methoxyquinolin-5-yl)ethyl]-N-methylcarbamate
CID 90267828
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 163661402
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-[2-[1-(1-hydroxyethyl)-3-iodopyrazol-5-yl]ethyl]-N-methylcarbamate
CID 122492575

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate (CID 58820603) is tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate is CC(Cl)OC(=O)N(C)c1ncccc1CCC(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate?
The InChIKey is RYIZMHMYCNPZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O5/c1-13(20)27-18(26)23(6)16-14(8-7-11-21-16)9-10-15(24)12-22(5)17(25)28-19(2,3)4/h7-8,11,13H,9-10,12H2,1-6H3.
What are the key properties of tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate?
tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate has a molecular weight of 413.90 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 58820603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).