tert-butyl N-diphenylphosphoryloxycarbamate

C51H60N3O12P3 — CID 139070667

IUPACtert-butyl N-diphenylphosphoryloxycarbamate
SMILESCC(C)(C)OC(=O)NOP(=O)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)NOP(=O)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)NOP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/3C17H20NO4P/c3*1-17(2,3)21-16(19)18-22-23(20,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h3*4-13H,1-3H3,(H,18,19)
InChIKeyNXKIBCKDAGFLDO-UHFFFAOYSA-N
MW999.97 g/mol
LogP10.12
Rot. Bonds12

About tert-butyl N-diphenylphosphoryloxycarbamate

tert-butyl N-diphenylphosphoryloxycarbamate (PubChem CID 139070667) has the molecular formula C51H60N3O12P3 and a molecular weight of 999.97 g/mol. Its IUPAC name is tert-butyl N-diphenylphosphoryloxycarbamate.

Molecular Properties

Compound Nametert-butyl N-diphenylphosphoryloxycarbamate
PubChem CID139070667
Molecular FormulaC51H60N3O12P3
Molecular Weight999.97 g/mol
Exact Mass999.34
IUPAC Nametert-butyl N-diphenylphosphoryloxycarbamate
SMILESCC(C)(C)OC(=O)NOP(=O)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)NOP(=O)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)NOP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/3C17H20NO4P/c3*1-17(2,3)21-16(19)18-22-23(20,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h3*4-13H,1-3H3,(H,18,19)
InChIKeyNXKIBCKDAGFLDO-UHFFFAOYSA-N
XLogP10.12
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.97
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(diphenylphosphorylamino)ethyl]carbamate
CID 98469800
benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl]phosphonamidic acid
CID 54530386
tert-butyl N-[(1R)-1-dimethoxyphosphoryl-1-phenylethyl]carbamate
CID 122225403
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
CID 10950859
CID 10950859
diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate
CID 139081479
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283
tert-butyl N-[(2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate
CID 23232898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-diphenylphosphoryloxycarbamate?
The IUPAC name of tert-butyl N-diphenylphosphoryloxycarbamate (CID 139070667) is tert-butyl N-diphenylphosphoryloxycarbamate.
What is the SMILES notation for tert-butyl N-diphenylphosphoryloxycarbamate?
The canonical SMILES for tert-butyl N-diphenylphosphoryloxycarbamate is CC(C)(C)OC(=O)NOP(=O)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)NOP(=O)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)NOP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-diphenylphosphoryloxycarbamate?
The InChIKey is NXKIBCKDAGFLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H20NO4P/c3*1-17(2,3)21-16(19)18-22-23(20,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h3*4-13H,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-diphenylphosphoryloxycarbamate?
tert-butyl N-diphenylphosphoryloxycarbamate has a molecular weight of 999.97 g/mol, XLogP of 10.12, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-diphenylphosphoryloxycarbamate is sourced from PubChem (CID 139070667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).