methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate

C22H26BrFN2O2 — CID 59627206

IUPACmethyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate
SMILESC=CC[C@](N)(CCN(C(=O)OC)[C@@H](C)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H26BrFN2O2/c1-4-13-22(25,18-7-11-20(24)12-8-18)14-15-26(21(27)28-3)16(2)17-5-9-19(23)10-6-17/h4-12,16H,1,13-15,25H2,2-3H3/t16-,22-/m0/s1
InChIKeySUZHCZXCHMADLS-AOMKIAJQSA-N
MW449.36 g/mol
LogP5.54
Rot. Bonds8

About methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate

methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate (PubChem CID 59627206) has the molecular formula C22H26BrFN2O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate
PubChem CID59627206
Molecular FormulaC22H26BrFN2O2
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Namemethyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate
SMILESC=CC[C@](N)(CCN(C(=O)OC)[C@@H](C)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H26BrFN2O2/c1-4-13-22(25,18-7-11-20(24)12-8-18)14-15-26(21(27)28-3)16(2)17-5-9-19(23)10-6-17/h4-12,16H,1,13-15,25H2,2-3H3/t16-,22-/m0/s1
InChIKeySUZHCZXCHMADLS-AOMKIAJQSA-N
XLogP5.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.54
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 methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate?
The IUPAC name of methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate (CID 59627206) is methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate.
What is the SMILES notation for methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate?
The canonical SMILES for methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate is C=CC[C@](N)(CCN(C(=O)OC)[C@@H](C)c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate?
The InChIKey is SUZHCZXCHMADLS-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H26BrFN2O2/c1-4-13-22(25,18-7-11-20(24)12-8-18)14-15-26(21(27)28-3)16(2)17-5-9-19(23)10-6-17/h4-12,16H,1,13-15,25H2,2-3H3/t16-,22-/m0/s1.
What are the key properties of methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate?
methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate has a molecular weight of 449.36 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-3-amino-3-(4-fluorophenyl)hex-5-enyl]-N-[(1S)-1-(4-bromophenyl)ethyl]carbamate is sourced from PubChem (CID 59627206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).