pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate

C21H24ClN3O6 — CID 67690914

IUPACpentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate
SMILESCCC(CC)OC(=O)c1cnc(OC(=O)NC(=O)CN)c(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H24ClN3O6/c1-3-16(4-2)30-20(27)14-9-17(29-12-13-5-7-15(22)8-6-13)19(24-11-14)31-21(28)25-18(26)10-23/h5-9,11,16H,3-4,10,12,23H2,1-2H3,(H,25,26,28)
InChIKeyMISRQPBLRVLOTO-UHFFFAOYSA-N
MW449.89 g/mol
LogP3.23
Rot. Bonds9

About pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate

pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate (PubChem CID 67690914) has the molecular formula C21H24ClN3O6 and a molecular weight of 449.89 g/mol. Its IUPAC name is pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate
PubChem CID67690914
Molecular FormulaC21H24ClN3O6
Molecular Weight449.89 g/mol
Exact Mass449.14
IUPAC Namepentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate
SMILESCCC(CC)OC(=O)c1cnc(OC(=O)NC(=O)CN)c(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H24ClN3O6/c1-3-16(4-2)30-20(27)14-9-17(29-12-13-5-7-15(22)8-6-13)19(24-11-14)31-21(28)25-18(26)10-23/h5-9,11,16H,3-4,10,12,23H2,1-2H3,(H,25,26,28)
InChIKeyMISRQPBLRVLOTO-UHFFFAOYSA-N
XLogP3.23
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-propan-2-ylphenyl)methoxy]pyridine-3-carboxylate
CID 67691309
pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-cyclohexyloxypyridine-3-carboxylate
CID 22363202
[3-[(4-chlorophenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate
CID 22363219
(3,5-diethoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate
CID 67691049
(5-chloro-3-hydroxy-2-pyridinyl) N-(2-aminoacetyl)carbamate
CID 22363638
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-3-phenylmethoxy-2-pyridinyl] N-(2-aminoacetyl)carbamate
CID 67791800
butan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186264
4-[(4-chlorophenyl)methoxy]-3-ethoxybenzohydrazide
CID 91679833
[3-methoxy-4-[(3-methoxyphenyl)methoxy]-2-pyridinyl] N-(2-aminoacetyl)carbamate
CID 67691059
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
3-methoxy-5-pentan-3-yloxycarbonylpyridine-2-carboxylic acid
CID 67716166

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate?
The IUPAC name of pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate (CID 67690914) is pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate.
What is the SMILES notation for pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate?
The canonical SMILES for pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate is CCC(CC)OC(=O)c1cnc(OC(=O)NC(=O)CN)c(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate?
The InChIKey is MISRQPBLRVLOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O6/c1-3-16(4-2)30-20(27)14-9-17(29-12-13-5-7-15(22)8-6-13)19(24-11-14)31-21(28)25-18(26)10-23/h5-9,11,16H,3-4,10,12,23H2,1-2H3,(H,25,26,28).
What are the key properties of pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate?
pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate has a molecular weight of 449.89 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[(4-chlorophenyl)methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 67690914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).