tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H24BrNO4 — CID 11313733

IUPACtert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24BrNO4/c1-12(2,3)18-10(16)8-7-9(14)15-11(17)19-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)/t9-/m0/s1
InChIKeyBJBHKFQRXIVBEQ-VIFPVBQESA-N
MW338.24 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11313733) has the molecular formula C13H24BrNO4 and a molecular weight of 338.24 g/mol. Its IUPAC name is tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID11313733
Molecular FormulaC13H24BrNO4
Molecular Weight338.24 g/mol
Exact Mass337.09
IUPAC Nametert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24BrNO4/c1-12(2,3)18-10(16)8-7-9(14)15-11(17)19-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)/t9-/m0/s1
InChIKeyBJBHKFQRXIVBEQ-VIFPVBQESA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 87766982
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
CID 11739040
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]disulfanyl]hexanoate
CID 11764688
(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 131737339
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 145043689
tert-butyl (4S)-4-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate
CID 22845505
tert-butyl (4R)-4-aminopentanoate
CID 58781983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11313733) is tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)CC[C@@H](Br)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BJBHKFQRXIVBEQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H24BrNO4/c1-12(2,3)18-10(16)8-7-9(14)15-11(17)19-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)/t9-/m0/s1.
What are the key properties of tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 338.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11313733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).