tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate

C23H30Cl2NO4P — CID 19040300

IUPACtert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H30Cl2NO4P/c1-15(2)14-20(26-22(28)30-23(3,4)5)21(27)31(29,18-10-6-16(24)7-11-18)19-12-8-17(25)9-13-19/h6-13,15,20-21,27H,14H2,1-5H3,(H,26,28)
InChIKeyLUAXXZBIHWMEBF-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate

tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate (PubChem CID 19040300) has the molecular formula C23H30Cl2NO4P and a molecular weight of 486.38 g/mol. Its IUPAC name is tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate
PubChem CID19040300
Molecular FormulaC23H30Cl2NO4P
Molecular Weight486.38 g/mol
Exact Mass485.13
IUPAC Nametert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H30Cl2NO4P/c1-15(2)14-20(26-22(28)30-23(3,4)5)21(27)31(29,18-10-6-16(24)7-11-18)19-12-8-17(25)9-13-19/h6-13,15,20-21,27H,14H2,1-5H3,(H,26,28)
InChIKeyLUAXXZBIHWMEBF-UHFFFAOYSA-N
XLogP5.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
CID 102155715
tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
CID 10872166
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
CID 153432718
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate (CID 19040300) is tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate?
The InChIKey is LUAXXZBIHWMEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2NO4P/c1-15(2)14-20(26-22(28)30-23(3,4)5)21(27)31(29,18-10-6-16(24)7-11-18)19-12-8-17(25)9-13-19/h6-13,15,20-21,27H,14H2,1-5H3,(H,26,28).
What are the key properties of tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate?
tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate has a molecular weight of 486.38 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-bis(4-chlorophenyl)phosphoryl-1-hydroxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 19040300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).