benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate

C21H24BrNO3 — CID 140958424

IUPACbenzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate
SMILESC=C(C)C[C@@](C)(COc1ccc(Br)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24BrNO3/c1-16(2)13-21(3,15-26-19-11-9-18(22)10-12-19)23-20(24)25-14-17-7-5-4-6-8-17/h4-12H,1,13-15H2,2-3H3,(H,23,24)/t21-/m0/s1
InChIKeyPDGVVLKCBKVENP-NRFANRHFSA-N
MW418.33 g/mol
LogP5.48
Rot. Bonds8

About benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate

benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate (PubChem CID 140958424) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate
PubChem CID140958424
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Namebenzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate
SMILESC=C(C)C[C@@](C)(COc1ccc(Br)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24BrNO3/c1-16(2)13-21(3,15-26-19-11-9-18(22)10-12-19)23-20(24)25-14-17-7-5-4-6-8-17/h4-12H,1,13-15H2,2-3H3,(H,23,24)/t21-/m0/s1
InChIKeyPDGVVLKCBKVENP-NRFANRHFSA-N
XLogP5.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate (CID 140958424) is benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate is C=C(C)C[C@@](C)(COc1ccc(Br)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate?
The InChIKey is PDGVVLKCBKVENP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-16(2)13-21(3,15-26-19-11-9-18(22)10-12-19)23-20(24)25-14-17-7-5-4-6-8-17/h4-12H,1,13-15H2,2-3H3,(H,23,24)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate?
benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate has a molecular weight of 418.33 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(4-bromophenoxy)-2,4-dimethylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 140958424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).