tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate

C12H20N2O3S — CID 20623547

IUPACtert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC=CC1CS
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)17-11(16)13-7-10(15)14-6-4-5-9(14)8-18/h4-5,9,18H,6-8H2,1-3H3,(H,13,16)
InChIKeyPEDFJAPLHQMXNC-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.21
Rot. Bonds3

About tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate (PubChem CID 20623547) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
PubChem CID20623547
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nametert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC=CC1CS
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)17-11(16)13-7-10(15)14-6-4-5-9(14)8-18/h4-5,9,18H,6-8H2,1-3H3,(H,13,16)
InChIKeyPEDFJAPLHQMXNC-UHFFFAOYSA-N
XLogP1.21
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate (CID 20623547) is tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CC=CC1CS.
What is the InChIKey of tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
The InChIKey is PEDFJAPLHQMXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(2,3)17-11(16)13-7-10(15)14-6-4-5-9(14)8-18/h4-5,9,18H,6-8H2,1-3H3,(H,13,16).
What are the key properties of tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate has a molecular weight of 272.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate is sourced from PubChem (CID 20623547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).