tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

C21H33BClNO5 — CID 123556274

IUPACtert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESCOc1c(C(C)NC(=O)OC(C)(C)C)cc(Cl)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BClNO5/c1-12-15(23)11-14(13(2)24-18(25)27-19(3,4)5)17(26-10)16(12)22-28-20(6,7)21(8,9)29-22/h11,13H,1-10H3,(H,24,25)
InChIKeyJEFNSLRJSULVLC-UHFFFAOYSA-N
MW425.76 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (PubChem CID 123556274) has the molecular formula C21H33BClNO5 and a molecular weight of 425.76 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
PubChem CID123556274
Molecular FormulaC21H33BClNO5
Molecular Weight425.76 g/mol
Exact Mass425.21
IUPAC Nametert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESCOc1c(C(C)NC(=O)OC(C)(C)C)cc(Cl)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BClNO5/c1-12-15(23)11-14(13(2)24-18(25)27-19(3,4)5)17(26-10)16(12)22-28-20(6,7)21(8,9)29-22/h11,13H,1-10H3,(H,24,25)
InChIKeyJEFNSLRJSULVLC-UHFFFAOYSA-N
XLogP4.54
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.76
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978
tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate
CID 86666905
tert-butyl N-[1-(2,5-dimethylfuran-3-yl)ethyl]carbamate
CID 63789405
tert-butyl N-[1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]ethyl]carbamate
CID 68937950
methyl (2S)-3-[3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 150274719
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
tert-butyl N-[2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 170903285
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl N-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 70877773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (CID 123556274) is tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is COc1c(C(C)NC(=O)OC(C)(C)C)cc(Cl)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The InChIKey is JEFNSLRJSULVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BClNO5/c1-12-15(23)11-14(13(2)24-18(25)27-19(3,4)5)17(26-10)16(12)22-28-20(6,7)21(8,9)29-22/h11,13H,1-10H3,(H,24,25).
What are the key properties of tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate has a molecular weight of 425.76 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 123556274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).