tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate

C19H24BrNO3S — CID 138724165

IUPACtert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate
SMILESCN(CC[C@H](Oc1ccccc1Br)c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrNO3S/c1-19(2,3)24-18(22)21(4)12-11-16(17-10-7-13-25-17)23-15-9-6-5-8-14(15)20/h5-10,13,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyWEPPFYVOOVIZME-INIZCTEOSA-N
MW426.38 g/mol
LogP5.89
Rot. Bonds6

About tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate

tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate (PubChem CID 138724165) has the molecular formula C19H24BrNO3S and a molecular weight of 426.38 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate
PubChem CID138724165
Molecular FormulaC19H24BrNO3S
Molecular Weight426.38 g/mol
Exact Mass425.07
IUPAC Nametert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate
SMILESCN(CC[C@H](Oc1ccccc1Br)c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrNO3S/c1-19(2,3)24-18(22)21(4)12-11-16(17-10-7-13-25-17)23-15-9-6-5-8-14(15)20/h5-10,13,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyWEPPFYVOOVIZME-INIZCTEOSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 142700885
1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea
CID 54756197
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide
CID 88909271
4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid
CID 86278283
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
[3-[1-(dimethylamino)ethyl]phenyl] N-methyl-N-(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)carbamate
CID 74398457
tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate
CID 151294931
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride
CID 68611917
tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate
CID 151534211
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]nitrous amide
CID 169490797
tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
CID 155291914
2-(2-bromophenoxy)-N-(3-hydroxybutyl)-N-methylpropanamide
CID 111695569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate (CID 138724165) is tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate is CN(CC[C@H](Oc1ccccc1Br)c1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate?
The InChIKey is WEPPFYVOOVIZME-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24BrNO3S/c1-19(2,3)24-18(22)21(4)12-11-16(17-10-7-13-25-17)23-15-9-6-5-8-14(15)20/h5-10,13,16H,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate?
tert-butyl N-[(3S)-3-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate has a molecular weight of 426.38 g/mol, XLogP of 5.89, 6 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-(2-bromophenoxy)-3-thiophen-2-ylpropyl]-N-methylcarbamate is sourced from PubChem (CID 138724165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).