tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

C20H25NO3S — CID 54012842

IUPACtert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@](C)(C=O)Cc1cccs1
InChIInChI=1S/C20H25NO3S/c1-19(2,3)24-18(23)21(14-16-9-6-5-7-10-16)20(4,15-22)13-17-11-8-12-25-17/h5-12,15H,13-14H2,1-4H3/t20-/m1/s1
InChIKeyKTOPLDLWGOKHFS-HXUWFJFHSA-N
MW359.49 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (PubChem CID 54012842) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
PubChem CID54012842
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Nametert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@](C)(C=O)Cc1cccs1
InChIInChI=1S/C20H25NO3S/c1-19(2,3)24-18(23)21(14-16-9-6-5-7-10-16)20(4,15-22)13-17-11-8-12-25-17/h5-12,15H,13-14H2,1-4H3/t20-/m1/s1
InChIKeyKTOPLDLWGOKHFS-HXUWFJFHSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (CID 54012842) is tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@](C)(C=O)Cc1cccs1.
What is the InChIKey of tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The InChIKey is KTOPLDLWGOKHFS-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-19(2,3)24-18(23)21(14-16-9-6-5-7-10-16)20(4,15-22)13-17-11-8-12-25-17/h5-12,15H,13-14H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate has a molecular weight of 359.49 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is sourced from PubChem (CID 54012842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).