tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate

C12H17BrN2O3S — CID 123182448

IUPACtert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Br)s1)C(N)=O
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,3)18-11(17)15-8(10(14)16)6-7-4-5-9(13)19-7/h4-5,8H,6H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyPYKZRVSSEOLKGW-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 123182448) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
PubChem CID123182448
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Nametert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Br)s1)C(N)=O
InChIInChI=1S/C12H17BrN2O3S/c1-12(2,3)18-11(17)15-8(10(14)16)6-7-4-5-9(13)19-7/h4-5,8H,6H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyPYKZRVSSEOLKGW-UHFFFAOYSA-N
XLogP2.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
CID 175406192
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67614535
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67611970
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
(2S)-3-(5-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142628179
3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880971
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate (CID 123182448) is tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Br)s1)C(N)=O.
What is the InChIKey of tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is PYKZRVSSEOLKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-12(2,3)18-11(17)15-8(10(14)16)6-7-4-5-9(13)19-7/h4-5,8H,6H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 349.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123182448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).