tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C18H35BN2O5 — CID 155589049

IUPACtert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCB1OC(C)(C)C(C)(C)O1)CNC(N)=O
InChIInChI=1S/C18H35BN2O5/c1-16(2,3)24-14(22)11-13(12-21-15(20)23)9-8-10-19-25-17(4,5)18(6,7)26-19/h13H,8-12H2,1-7H3,(H3,20,21,23)
InChIKeyKQDMBIFPFAQEBD-UHFFFAOYSA-N
MW370.30 g/mol
LogP2.88
Rot. Bonds8

About tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 155589049) has the molecular formula C18H35BN2O5 and a molecular weight of 370.30 g/mol. Its IUPAC name is tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID155589049
Molecular FormulaC18H35BN2O5
Molecular Weight370.30 g/mol
Exact Mass370.26
IUPAC Nametert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCB1OC(C)(C)C(C)(C)O1)CNC(N)=O
InChIInChI=1S/C18H35BN2O5/c1-16(2,3)24-14(22)11-13(12-21-15(20)23)9-8-10-19-25-17(4,5)18(6,7)26-19/h13H,8-12H2,1-7H3,(H3,20,21,23)
InChIKeyKQDMBIFPFAQEBD-UHFFFAOYSA-N
XLogP2.88
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
CID 175729941
tert-butyl (2S,3S)-2-acetamido-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 167706309
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 167604011
tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(phenylmethoxycarbonylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589037
tert-butyl 3-[2-(3-methyldioxiran-3-yl)ethyl]heptanoate
CID 141483503
tert-butyl 3-ethylheptanoate
CID 545580
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 12680495
tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831261
1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793127
tert-butyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoate
CID 11680774
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 155589049) is tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CC(C)(C)OC(=O)CC(CCCB1OC(C)(C)C(C)(C)O1)CNC(N)=O.
What is the InChIKey of tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is KQDMBIFPFAQEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35BN2O5/c1-16(2,3)24-14(22)11-13(12-21-15(20)23)9-8-10-19-25-17(4,5)18(6,7)26-19/h13H,8-12H2,1-7H3,(H3,20,21,23).
What are the key properties of tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 370.30 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 155589049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).