tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate

C14H27BrN2O4 — CID 91601633

IUPACtert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)OCCBr)C(C)(C)C
InChIInChI=1S/C14H27BrN2O4/c1-13(2,3)10(9-16-11(18)20-8-7-15)17-12(19)21-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)(H,17,19)/t10-/m0/s1
InChIKeyLVALJKCITAGAHF-JTQLQIEISA-N
MW367.28 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 91601633) has the molecular formula C14H27BrN2O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate
PubChem CID91601633
Molecular FormulaC14H27BrN2O4
Molecular Weight367.28 g/mol
Exact Mass366.12
IUPAC Nametert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)OCCBr)C(C)(C)C
InChIInChI=1S/C14H27BrN2O4/c1-13(2,3)10(9-16-11(18)20-8-7-15)17-12(19)21-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)(H,17,19)/t10-/m0/s1
InChIKeyLVALJKCITAGAHF-JTQLQIEISA-N
XLogP3.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(methoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate
CID 20805046
tert-butyl N-[3,3-dimethyl-2-(methylamino)butyl]carbamate
CID 116861265
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-[1-(ethylsulfonylamino)-3,3-dimethylbutan-2-yl]carbamate;ethane
CID 143025368
tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate
CID 129251458
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
tert-butyl N-[(2R)-3-bromo-2-methylpropyl]carbamate
CID 86601426
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
CID 15186009
tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 171479568
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
2-bromoethyl tert-butyl carbonate
CID 165178852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate (CID 91601633) is tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCCBr)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is LVALJKCITAGAHF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H27BrN2O4/c1-13(2,3)10(9-16-11(18)20-8-7-15)17-12(19)21-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 367.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2-bromoethoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 91601633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).