tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate

C26H37ClNO7P — CID 58022577

IUPACtert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
SMILESCOP(=O)(OC)OC[C@@](C)(CCCc1ccc(Oc2cccc(C)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H37ClNO7P/c1-19-10-8-12-21(16-19)34-22-14-13-20(23(27)17-22)11-9-15-26(5,18-33-36(30,31-6)32-7)28-24(29)35-25(2,3)4/h8,10,12-14,16-17H,9,11,15,18H2,1-7H3,(H,28,29)/t26-/m1/s1
InChIKeyYUJVMKMICAZINJ-AREMUKBSSA-N
MW542.01 g/mol
LogP7.46
Rot. Bonds12

About tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate

tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate (PubChem CID 58022577) has the molecular formula C26H37ClNO7P and a molecular weight of 542.01 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
PubChem CID58022577
Molecular FormulaC26H37ClNO7P
Molecular Weight542.01 g/mol
Exact Mass541.20
IUPAC Nametert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
SMILESCOP(=O)(OC)OC[C@@](C)(CCCc1ccc(Oc2cccc(C)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H37ClNO7P/c1-19-10-8-12-21(16-19)34-22-14-13-20(23(27)17-22)11-9-15-26(5,18-33-36(30,31-6)32-7)28-24(29)35-25(2,3)4/h8,10,12-14,16-17H,9,11,15,18H2,1-7H3,(H,28,29)/t26-/m1/s1
InChIKeyYUJVMKMICAZINJ-AREMUKBSSA-N
XLogP7.46
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate (CID 58022577) is tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate is COP(=O)(OC)OC[C@@](C)(CCCc1ccc(Oc2cccc(C)c2)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate?
The InChIKey is YUJVMKMICAZINJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H37ClNO7P/c1-19-10-8-12-21(16-19)34-22-14-13-20(23(27)17-22)11-9-15-26(5,18-33-36(30,31-6)32-7)28-24(29)35-25(2,3)4/h8,10,12-14,16-17H,9,11,15,18H2,1-7H3,(H,28,29)/t26-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate has a molecular weight of 542.01 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 58022577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).