[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C17H24ClN3O6 — CID 137471335

IUPAC[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(Cl)OC(=O)N(C)c1ncccc1COC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O6/c1-11(18)26-16(24)21(5)14-12(7-6-8-19-14)10-25-13(22)9-20-15(23)27-17(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,20,23)
InChIKeyQZRMEAGMIJTVKW-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.81
Rot. Bonds6

About [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 137471335) has the molecular formula C17H24ClN3O6 and a molecular weight of 401.85 g/mol. Its IUPAC name is [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID137471335
Molecular FormulaC17H24ClN3O6
Molecular Weight401.85 g/mol
Exact Mass401.14
IUPAC Name[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(Cl)OC(=O)N(C)c1ncccc1COC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O6/c1-11(18)26-16(24)21(5)14-12(7-6-8-19-14)10-25-13(22)9-20-15(23)27-17(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,20,23)
InChIKeyQZRMEAGMIJTVKW-UHFFFAOYSA-N
XLogP2.81
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate
CID 58820603
[2-[methyl(2-methylpropoxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 155282439
tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
CID 141274850
[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 175673822
3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
CID 156628846
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158658709
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
CID 54052137
[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 157407799
1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160654260

Frequently Asked Questions

What is the IUPAC name of [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 137471335) is [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(Cl)OC(=O)N(C)c1ncccc1COC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is QZRMEAGMIJTVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O6/c1-11(18)26-16(24)21(5)14-12(7-6-8-19-14)10-25-13(22)9-20-15(23)27-17(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,20,23).
What are the key properties of [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 401.85 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 137471335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).