S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate

C17H30N2O4S — CID 168704654

IUPACS-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCCCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N2O4S/c1-13(20)24-14-11-15(21)19(12-14)10-8-6-5-7-9-18-16(22)23-17(2,3)4/h14H,5-12H2,1-4H3,(H,18,22)
InChIKeyRUXAYSQZHWSEPK-UHFFFAOYSA-N
MW358.50 g/mol
LogP2.95
Rot. Bonds8

About S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704654) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704654
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC NameS-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCCCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N2O4S/c1-13(20)24-14-11-15(21)19(12-14)10-8-6-5-7-9-18-16(22)23-17(2,3)4/h14H,5-12H2,1-4H3,(H,18,22)
InChIKeyRUXAYSQZHWSEPK-UHFFFAOYSA-N
XLogP2.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168705187
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168704254
S-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704681
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690443
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
S-[1-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704820
tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate
CID 168506907

Frequently Asked Questions

What is the IUPAC name of S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704654) is S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(CCCCCCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RUXAYSQZHWSEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-13(20)24-14-11-15(21)19(12-14)10-8-6-5-7-9-18-16(22)23-17(2,3)4/h14H,5-12H2,1-4H3,(H,18,22).
What are the key properties of S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 358.50 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).