tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate

C14H21N3O4 — CID 154760878

IUPACtert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NOCc1ccccn1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)16-9-7-12(18)17-20-10-11-6-4-5-8-15-11/h4-6,8H,7,9-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYBWLRYLZQWOTHE-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.54
Rot. Bonds6

About tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate

tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate (PubChem CID 154760878) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate
PubChem CID154760878
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NOCc1ccccn1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)16-9-7-12(18)17-20-10-11-6-4-5-8-15-11/h4-6,8H,7,9-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYBWLRYLZQWOTHE-UHFFFAOYSA-N
XLogP1.54
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(pyridin-2-ylmethoxy)butanamide;hydrochloride
CID 18406825
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
2,2-dimethyl-N-(pyridin-2-ylmethoxy)propanamide
CID 86795436
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
tert-butyl N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]carbamate
CID 113055221
1-[(2-methylpropan-2-yl)oxy]-3-(2-pyridin-2-ylethyl)urea
CID 91316949
tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110971226
tert-butyl N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]carbamate
CID 173054324

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate (CID 154760878) is tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NOCc1ccccn1.
What is the InChIKey of tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate?
The InChIKey is YBWLRYLZQWOTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)16-9-7-12(18)17-20-10-11-6-4-5-8-15-11/h4-6,8H,7,9-10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate?
tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-(pyridin-2-ylmethoxyamino)propyl]carbamate is sourced from PubChem (CID 154760878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).