tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate

C16H24N2O4 — CID 9227591

IUPACtert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NOCc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)17-11-7-10-14(19)18-21-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJXUGOVPYDDLSQW-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.54
Rot. Bonds7

About tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate

tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate (PubChem CID 9227591) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
PubChem CID9227591
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NOCc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)17-11-7-10-14(19)18-21-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJXUGOVPYDDLSQW-UHFFFAOYSA-N
XLogP2.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
O-benzylhydroxylamine;tert-butyl N-(4-amino-4-oxobutyl)carbamate;ethyl acetate;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[4-oxo-4-(phenylmethoxyamino)butyl]azanium;phenylmethanol;chloride
CID 159717559
N-phenylmethoxyhexanamide
CID 60717350
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate (CID 9227591) is tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NOCc1ccccc1.
What is the InChIKey of tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate?
The InChIKey is JXUGOVPYDDLSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)17-11-7-10-14(19)18-21-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate?
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate is sourced from PubChem (CID 9227591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).