ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate

C17H26N2O6 — CID 171885520

IUPACethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(O)C(O)CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H26N2O6/c1-5-24-15(22)12-8-6-7-11(19-12)14(21)13(20)9-10-18-16(23)25-17(2,3)4/h6-8,13-14,20-21H,5,9-10H2,1-4H3,(H,18,23)
InChIKeyQNLVXKHFGUWQKF-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.57
Rot. Bonds7

About ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate

ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate (PubChem CID 171885520) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate
PubChem CID171885520
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Nameethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(O)C(O)CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H26N2O6/c1-5-24-15(22)12-8-6-7-11(19-12)14(21)13(20)9-10-18-16(23)25-17(2,3)4/h6-8,13-14,20-21H,5,9-10H2,1-4H3,(H,18,23)
InChIKeyQNLVXKHFGUWQKF-UHFFFAOYSA-N
XLogP1.57
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171892688
tert-butyl N-[4-(6-formyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884624
4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171878354
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079
tert-butyl N-[4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884358
benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888546
tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884504
methyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885304
ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate
CID 171885794
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-pyridinyl]butyl]carbamate
CID 171884622
ethyl 6-[hydroxy-(2-hydroxyphenyl)methyl]pyridine-2-carboxylate
CID 135012429

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate (CID 171885520) is ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C(O)C(O)CCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate?
The InChIKey is QNLVXKHFGUWQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-5-24-15(22)12-8-6-7-11(19-12)14(21)13(20)9-10-18-16(23)25-17(2,3)4/h6-8,13-14,20-21H,5,9-10H2,1-4H3,(H,18,23).
What are the key properties of ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate?
ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylate is sourced from PubChem (CID 171885520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).