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

C29H48BNO4 — CID 151141997

IUPACtert-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
SMILESCC(C)=CCC[C@H](C)CCN(C(=O)OC(C)(C)C)[C@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C29H48BNO4/c1-22(2)16-15-17-23(3)20-21-31(25(32)33-26(4,5)6)29(11,24-18-13-12-14-19-24)30-34-27(7,8)28(9,10)35-30/h12-14,16,18-19,23H,15,17,20-21H2,1-11H3/t23-,29-/m0/s1
InChIKeyMWJZLMHGOFOJRY-IADCTJSHSA-N
MW485.52 g/mol
LogP7.54
Rot. Bonds9

About 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

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 (PubChem CID 151141997) has the molecular formula C29H48BNO4 and a molecular weight of 485.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID151141997
Molecular FormulaC29H48BNO4
Molecular Weight485.52 g/mol
Exact Mass485.37
IUPAC Nametert-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
SMILESCC(C)=CCC[C@H](C)CCN(C(=O)OC(C)(C)C)[C@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C29H48BNO4/c1-22(2)16-15-17-23(3)20-21-31(25(32)33-26(4,5)6)29(11,24-18-13-12-14-19-24)30-34-27(7,8)28(9,10)35-30/h12-14,16,18-19,23H,15,17,20-21H2,1-11H3/t23-,29-/m0/s1
InChIKeyMWJZLMHGOFOJRY-IADCTJSHSA-N
XLogP7.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
3,7-dimethyloct-6-enyl-[(1S)-1-phenylbutyl]carbamic acid
CID 146442226
benzoic acid;N,6-dimethylhept-5-en-2-amine
CID 138630133
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
tert-butyl N-(2,6-dimethylhept-5-enoyl)carbamate
CID 101433047
aniline;3,7-dimethyloct-6-enyl formate
CID 174848880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCC[C@H](C)CCN(C(=O)OC(C)(C)C)[C@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is MWJZLMHGOFOJRY-IADCTJSHSA-N. The full InChI is InChI=1S/C29H48BNO4/c1-22(2)16-15-17-23(3)20-21-31(25(32)33-26(4,5)6)29(11,24-18-13-12-14-19-24)30-34-27(7,8)28(9,10)35-30/h12-14,16,18-19,23H,15,17,20-21H2,1-11H3/t23-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 485.52 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151141997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).