tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H29BrN2O4 — CID 174072379

IUPACtert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[H]/N=C(\Br)[C@@](C)(C(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29BrN2O4/c1-10(2)16(9,11(17)18)19(12(20)22-14(3,4)5)13(21)23-15(6,7)8/h10,18H,1-9H3/b18-11-/t16-/m1/s1
InChIKeySSFOUVSTQQQXPK-CJMVGXJBSA-N
MW393.32 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 174072379) has the molecular formula C16H29BrN2O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID174072379
Molecular FormulaC16H29BrN2O4
Molecular Weight393.32 g/mol
Exact Mass392.13
IUPAC Nametert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[H]/N=C(\Br)[C@@](C)(C(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29BrN2O4/c1-10(2)16(9,11(17)18)19(12(20)22-14(3,4)5)13(21)23-15(6,7)8/h10,18H,1-9H3/b18-11-/t16-/m1/s1
InChIKeySSFOUVSTQQQXPK-CJMVGXJBSA-N
XLogP4.95
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 148546672
tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate
CID 177044855
tert-butyl N-ethanimidoyl-N-ethenylcarbamate
CID 147553396
tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232074
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride
CID 126812317
ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 134969933
tert-butyl 3-bromo-2-oxobutanoate
CID 23470149
tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate
CID 23513566
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 174072379) is tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [H]/N=C(\Br)[C@@](C)(C(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SSFOUVSTQQQXPK-CJMVGXJBSA-N. The full InChI is InChI=1S/C16H29BrN2O4/c1-10(2)16(9,11(17)18)19(12(20)22-14(3,4)5)13(21)23-15(6,7)8/h10,18H,1-9H3/b18-11-/t16-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 393.32 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-bromo-1-imino-2,3-dimethylbutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 174072379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).