tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate

C27H44BNO4 — CID 150555974

IUPACtert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
SMILESC=CCCCCCCN(C(=O)OC(C)(C)C)[C@@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C27H44BNO4/c1-10-11-12-13-14-18-21-29(23(30)31-24(2,3)4)27(9,22-19-16-15-17-20-22)28-32-25(5,6)26(7,8)33-28/h10,15-17,19-20H,1,11-14,18,21H2,2-9H3/t27-/m1/s1
InChIKeyIIVUIRYUVSWQET-HHHXNRCGSA-N
MW457.46 g/mol
LogP6.91
Rot. Bonds10

About tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate

tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate (PubChem CID 150555974) has the molecular formula C27H44BNO4 and a molecular weight of 457.46 g/mol. Its IUPAC name is tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
PubChem CID150555974
Molecular FormulaC27H44BNO4
Molecular Weight457.46 g/mol
Exact Mass457.34
IUPAC Nametert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
SMILESC=CCCCCCCN(C(=O)OC(C)(C)C)[C@@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C27H44BNO4/c1-10-11-12-13-14-18-21-29(23(30)31-24(2,3)4)27(9,22-19-16-15-17-20-22)28-32-25(5,6)26(7,8)33-28/h10,15-17,19-20H,1,11-14,18,21H2,2-9H3/t27-/m1/s1
InChIKeyIIVUIRYUVSWQET-HHHXNRCGSA-N
XLogP6.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-3,7-dimethyloct-6-enyl]-N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 151141997
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-phenyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbamate
CID 66990367
tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 175777297
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl]carbamate
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tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl N-but-3-enyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
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tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751
tert-butyl N-(3-hept-6-enoxycyclobutyl)-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate (CID 150555974) is tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate is C=CCCCCCCN(C(=O)OC(C)(C)C)[C@@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate?
The InChIKey is IIVUIRYUVSWQET-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H44BNO4/c1-10-11-12-13-14-18-21-29(23(30)31-24(2,3)4)27(9,22-19-16-15-17-20-22)28-32-25(5,6)26(7,8)33-28/h10,15-17,19-20H,1,11-14,18,21H2,2-9H3/t27-/m1/s1.
What are the key properties of tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate?
tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate has a molecular weight of 457.46 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-oct-7-enyl-N-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate is sourced from PubChem (CID 150555974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).