methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate

C16H30BNO6 — CID 138039606

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H30BNO6/c1-10(17-23-15(5,6)16(7,8)24-17)11(12(19)21-9)18-13(20)22-14(2,3)4/h10-11H,1-9H3,(H,18,20)
InChIKeyOZUZKIPTIWOLBK-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate (PubChem CID 138039606) has the molecular formula C16H30BNO6 and a molecular weight of 343.23 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
PubChem CID138039606
Molecular FormulaC16H30BNO6
Molecular Weight343.23 g/mol
Exact Mass343.22
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H30BNO6/c1-10(17-23-15(5,6)16(7,8)24-17)11(12(19)21-9)18-13(20)22-14(2,3)4/h10-11H,1-9H3,(H,18,20)
InChIKeyOZUZKIPTIWOLBK-UHFFFAOYSA-N
XLogP2.54
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
tert-butyl N-[1-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-1-oxopropan-2-yl]carbamate
CID 149117099
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
methyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilylpent-4-enoate
CID 101221457
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate (CID 138039606) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
The InChIKey is OZUZKIPTIWOLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BNO6/c1-10(17-23-15(5,6)16(7,8)24-17)11(12(19)21-9)18-13(20)22-14(2,3)4/h10-11H,1-9H3,(H,18,20).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate has a molecular weight of 343.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate is sourced from PubChem (CID 138039606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).