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

C28H38BNO5 — CID 176508271

IUPACtert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(OCc2ccccc2)cc(B2OC(C)(C)C(C)(C)O2)c1)C1CC1
InChIInChI=1S/C28H38BNO5/c1-26(2,3)33-25(31)30(23-13-14-23)18-21-15-22(29-34-27(4,5)28(6,7)35-29)17-24(16-21)32-19-20-11-9-8-10-12-20/h8-12,15-17,23H,13-14,18-19H2,1-7H3
InChIKeyCRFUHLASQDAEJJ-UHFFFAOYSA-N
MW479.43 g/mol
LogP5.46
Rot. Bonds7

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

tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (PubChem CID 176508271) has the molecular formula C28H38BNO5 and a molecular weight of 479.43 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
PubChem CID176508271
Molecular FormulaC28H38BNO5
Molecular Weight479.43 g/mol
Exact Mass479.28
IUPAC Nametert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(OCc2ccccc2)cc(B2OC(C)(C)C(C)(C)O2)c1)C1CC1
InChIInChI=1S/C28H38BNO5/c1-26(2,3)33-25(31)30(23-13-14-23)18-21-15-22(29-34-27(4,5)28(6,7)35-29)17-24(16-21)32-19-20-11-9-8-10-12-20/h8-12,15-17,23H,13-14,18-19H2,1-7H3
InChIKeyCRFUHLASQDAEJJ-UHFFFAOYSA-N
XLogP5.46
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
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-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274
tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate
CID 176508282
tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate
CID 176508313
tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate
CID 145093485
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;ethane
CID 144758421
2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153440445
5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane
CID 145093484
2-[2-[[3-(oxolan-2-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 154468061
benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 58754174
1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 160827067
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (CID 176508271) is tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(OCc2ccccc2)cc(B2OC(C)(C)C(C)(C)O2)c1)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The InChIKey is CRFUHLASQDAEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BNO5/c1-26(2,3)33-25(31)30(23-13-14-23)18-21-15-22(29-34-27(4,5)28(6,7)35-29)17-24(16-21)32-19-20-11-9-8-10-12-20/h8-12,15-17,23H,13-14,18-19H2,1-7H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate has a molecular weight of 479.43 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 176508271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).