tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate

C17H27ClNO5P — CID 19090866

IUPACtert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate
SMILESCCOP(C)(=O)C(O)C(CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H27ClNO5P/c1-6-23-25(5,22)15(20)14(12-7-9-13(18)10-8-12)11-19-16(21)24-17(2,3)4/h7-10,14-15,20H,6,11H2,1-5H3,(H,19,21)
InChIKeyPTTHDLXEMCIECT-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.21
Rot. Bonds7

About tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate

tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate (PubChem CID 19090866) has the molecular formula C17H27ClNO5P and a molecular weight of 391.83 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate
PubChem CID19090866
Molecular FormulaC17H27ClNO5P
Molecular Weight391.83 g/mol
Exact Mass391.13
IUPAC Nametert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate
SMILESCCOP(C)(=O)C(O)C(CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H27ClNO5P/c1-6-23-25(5,22)15(20)14(12-7-9-13(18)10-8-12)11-19-16(21)24-17(2,3)4/h7-10,14-15,20H,6,11H2,1-5H3,(H,19,21)
InChIKeyPTTHDLXEMCIECT-UHFFFAOYSA-N
XLogP4.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
CID 173036156
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242230
tert-butyl N-[(2S)-1-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95568784
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
tert-butyl N-[1-(4-chlorophenyl)propylamino]carbamate
CID 107237406
tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
CID 58349469
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate (CID 19090866) is tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate is CCOP(C)(=O)C(O)C(CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate?
The InChIKey is PTTHDLXEMCIECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClNO5P/c1-6-23-25(5,22)15(20)14(12-7-9-13(18)10-8-12)11-19-16(21)24-17(2,3)4/h7-10,14-15,20H,6,11H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate?
tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate has a molecular weight of 391.83 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 19090866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).