tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate

C20H24N2O4 — CID 102539566

IUPACtert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(24)22-14-8-12-17(23)16-11-7-13-21-18(16)25-15-9-5-4-6-10-15/h4-7,9-11,13H,8,12,14H2,1-3H3,(H,22,24)
InChIKeyTWLLCNUIMHCYOY-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.36
Rot. Bonds7

About tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate

tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate (PubChem CID 102539566) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate
PubChem CID102539566
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(24)22-14-8-12-17(23)16-11-7-13-21-18(16)25-15-9-5-4-6-10-15/h4-7,9-11,13H,8,12,14H2,1-3H3,(H,22,24)
InChIKeyTWLLCNUIMHCYOY-UHFFFAOYSA-N
XLogP4.36
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.36
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-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539404
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102541910
tert-butyl N-[4-[2-(diethylamino)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102539931
tert-butyl N-[4-oxo-4-(2-piperidin-1-yl-3-pyridinyl)butyl]carbamate
CID 102541529
tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102542254
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
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
N-(3-methylbutyl)-2-phenoxypyridine-3-carboxamide
CID 24512570
tert-butyl N-[4-[(2-methyl-3-pyridinyl)amino]-4-oxobutyl]carbamate
CID 79042869
2-phenoxy-N-[3-(2-phenylethoxy)propyl]pyridine-3-carboxamide
CID 55889564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate (CID 102539566) is tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)c1cccnc1Oc1ccccc1.
What is the InChIKey of tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate?
The InChIKey is TWLLCNUIMHCYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)26-19(24)22-14-8-12-17(23)16-11-7-13-21-18(16)25-15-9-5-4-6-10-15/h4-7,9-11,13H,8,12,14H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate?
tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate has a molecular weight of 356.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate is sourced from PubChem (CID 102539566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).