tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate

C19H31BN2O4 — CID 90391075

IUPACtert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate
SMILESCCN(Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31BN2O4/c1-9-22(16(23)24-17(2,3)4)21-15-12-10-11-14(13-15)20-25-18(5,6)19(7,8)26-20/h10-13,21H,9H2,1-8H3
InChIKeyLYVMXJXPNLFXLX-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.57
Rot. Bonds4

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

tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate (PubChem CID 90391075) has the molecular formula C19H31BN2O4 and a molecular weight of 362.28 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate
PubChem CID90391075
Molecular FormulaC19H31BN2O4
Molecular Weight362.28 g/mol
Exact Mass362.24
IUPAC Nametert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate
SMILESCCN(Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31BN2O4/c1-9-22(16(23)24-17(2,3)4)21-15-12-10-11-14(13-15)20-25-18(5,6)19(7,8)26-20/h10-13,21H,9H2,1-8H3
InChIKeyLYVMXJXPNLFXLX-UHFFFAOYSA-N
XLogP3.57
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-bromoanilino)-N-ethylcarbamate
CID 90389490
tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 67493007
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-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate
CID 154723296
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
tert-butyl N-ethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623448

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate (CID 90391075) is tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate is CCN(Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate?
The InChIKey is LYVMXJXPNLFXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O4/c1-9-22(16(23)24-17(2,3)4)21-15-12-10-11-14(13-15)20-25-18(5,6)19(7,8)26-20/h10-13,21H,9H2,1-8H3.
What are the key properties of tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate?
tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate has a molecular weight of 362.28 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate is sourced from PubChem (CID 90391075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).