tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid

C16H24N2O4 — CID 86646471

IUPACtert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid
SMILESCC(C)(C)N(CCCC(=O)NOCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-16(2,3)18(15(20)21)11-7-10-14(19)17-22-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyNILGSNGQRQYLLK-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.79
Rot. Bonds7

About tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid

tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid (PubChem CID 86646471) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid
PubChem CID86646471
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid
SMILESCC(C)(C)N(CCCC(=O)NOCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-16(2,3)18(15(20)21)11-7-10-14(19)17-22-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyNILGSNGQRQYLLK-UHFFFAOYSA-N
XLogP2.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid?
The IUPAC name of tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid (CID 86646471) is tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid is CC(C)(C)N(CCCC(=O)NOCc1ccccc1)C(=O)O.
What is the InChIKey of tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid?
The InChIKey is NILGSNGQRQYLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)18(15(20)21)11-7-10-14(19)17-22-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid?
tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid has a molecular weight of 308.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-oxo-4-(phenylmethoxyamino)butyl]carbamic acid is sourced from PubChem (CID 86646471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).