tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate

C17H26N2O4 — CID 102539404

IUPACtert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate
SMILESCCOc1ncccc1C(=O)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-5-22-15-13(9-8-12-18-15)14(20)10-6-7-11-19-16(21)23-17(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3,(H,19,21)
InChIKeyMWRYMYICBRYXHA-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.36
Rot. Bonds8

About tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate

tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate (PubChem CID 102539404) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate
PubChem CID102539404
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate
SMILESCCOc1ncccc1C(=O)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-5-22-15-13(9-8-12-18-15)14(20)10-6-7-11-19-16(21)23-17(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3,(H,19,21)
InChIKeyMWRYMYICBRYXHA-UHFFFAOYSA-N
XLogP3.36
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate
CID 102539566
tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102542254
1-(2-ethoxy-3-pyridinyl)hexan-1-one
CID 86237866
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
tert-butyl N-[4-[2-(diethylamino)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102539931
tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541875
tert-butyl 4-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102541747
tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102541910
tert-butyl N-[4-oxo-4-(2-piperidin-1-yl-3-pyridinyl)butyl]carbamate
CID 102541529
tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate (CID 102539404) is tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate is CCOc1ncccc1C(=O)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate?
The InChIKey is MWRYMYICBRYXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-22-15-13(9-8-12-18-15)14(20)10-6-7-11-19-16(21)23-17(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate?
tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate is sourced from PubChem (CID 102539404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).