methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate

C19H21BrFNO2 — CID 70834005

IUPACmethyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate
SMILESCOC(=O)N(CCCc1ccc(F)cc1)[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrFNO2/c1-14(16-7-9-17(20)10-8-16)22(19(23)24-2)13-3-4-15-5-11-18(21)12-6-15/h5-12,14H,3-4,13H2,1-2H3/t14-/m0/s1
InChIKeyTZPXOKAHVHQPIA-AWEZNQCLSA-N
MW394.28 g/mol
LogP5.35
Rot. Bonds6

About methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate

methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate (PubChem CID 70834005) has the molecular formula C19H21BrFNO2 and a molecular weight of 394.28 g/mol. Its IUPAC name is methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate
PubChem CID70834005
Molecular FormulaC19H21BrFNO2
Molecular Weight394.28 g/mol
Exact Mass393.07
IUPAC Namemethyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate
SMILESCOC(=O)N(CCCc1ccc(F)cc1)[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrFNO2/c1-14(16-7-9-17(20)10-8-16)22(19(23)24-2)13-3-4-15-5-11-18(21)12-6-15/h5-12,14H,3-4,13H2,1-2H3/t14-/m0/s1
InChIKeyTZPXOKAHVHQPIA-AWEZNQCLSA-N
XLogP5.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.28
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate (CID 70834005) is methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate is COC(=O)N(CCCc1ccc(F)cc1)[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate?
The InChIKey is TZPXOKAHVHQPIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21BrFNO2/c1-14(16-7-9-17(20)10-8-16)22(19(23)24-2)13-3-4-15-5-11-18(21)12-6-15/h5-12,14H,3-4,13H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate?
methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate has a molecular weight of 394.28 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)propyl]carbamate is sourced from PubChem (CID 70834005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).