tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate

C14H22N2O3S — CID 71995173

IUPACtert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate
SMILESCC(CC(=O)NCc1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O3S/c1-10(16-13(18)19-14(2,3)4)7-12(17)15-8-11-5-6-20-9-11/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyXVRAPSJWQLFJEE-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate

tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate (PubChem CID 71995173) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate
PubChem CID71995173
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nametert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate
SMILESCC(CC(=O)NCc1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O3S/c1-10(16-13(18)19-14(2,3)4)7-12(17)15-8-11-5-6-20-9-11/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyXVRAPSJWQLFJEE-UHFFFAOYSA-N
XLogP2.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate (CID 71995173) is tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate is CC(CC(=O)NCc1ccsc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate?
The InChIKey is XVRAPSJWQLFJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(16-13(18)19-14(2,3)4)7-12(17)15-8-11-5-6-20-9-11/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate?
tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate has a molecular weight of 298.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-(thiophen-3-ylmethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 71995173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).