tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate

C16H25NO2Se — CID 24874554

IUPACtert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate
SMILESCC(C)[C@@H](C[Se]c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2Se/c1-12(2)14(17-15(18)19-16(3,4)5)11-20-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,17,18)/t14-/m1/s1
InChIKeyKOYQAOLZKKVPHR-CQSZACIVSA-N
MW342.34 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate (PubChem CID 24874554) has the molecular formula C16H25NO2Se and a molecular weight of 342.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate
PubChem CID24874554
Molecular FormulaC16H25NO2Se
Molecular Weight342.34 g/mol
Exact Mass343.11
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate
SMILESCC(C)[C@@H](C[Se]c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2Se/c1-12(2)14(17-15(18)19-16(3,4)5)11-20-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,17,18)/t14-/m1/s1
InChIKeyKOYQAOLZKKVPHR-CQSZACIVSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate (CID 24874554) is tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate is CC(C)[C@@H](C[Se]c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate?
The InChIKey is KOYQAOLZKKVPHR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25NO2Se/c1-12(2)14(17-15(18)19-16(3,4)5)11-20-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,17,18)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate has a molecular weight of 342.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-phenylselanylbutan-2-yl]carbamate is sourced from PubChem (CID 24874554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).