tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate

C12H20N2O4S — CID 59926953

IUPACtert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1C[C@@H](O)C[C@H]1C=O
InChIInChI=1S/C12H20N2O4S/c1-12(2,3)18-11(17)13-5-10(19)14-6-9(16)4-8(14)7-15/h7-9,16H,4-6H2,1-3H3,(H,13,17)/t8-,9-/m0/s1
InChIKeyRPSLMEJMADNUAG-IUCAKERBSA-N
MW288.37 g/mol
LogP0.47
Rot. Bonds3

About tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate

tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate (PubChem CID 59926953) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
PubChem CID59926953
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Nametert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1C[C@@H](O)C[C@H]1C=O
InChIInChI=1S/C12H20N2O4S/c1-12(2,3)18-11(17)13-5-10(19)14-6-9(16)4-8(14)7-15/h7-9,16H,4-6H2,1-3H3,(H,13,17)/t8-,9-/m0/s1
InChIKeyRPSLMEJMADNUAG-IUCAKERBSA-N
XLogP0.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
(2S,3S)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]pyrrolidine-2-carboxylic acid
CID 59926752
tert-butyl N-[2-[(2S,4S)-2-[(cyclopropylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329876
(2R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
CID 59926974
tert-butyl N-[2-sulfanylidene-2-[2-(sulfanylmethyl)-2,5-dihydropyrrol-1-yl]ethyl]carbamate
CID 20623048
tert-butyl N-[2-[(3-formylcyclopentyl)amino]-2-oxoethyl]carbamate
CID 141436704
4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 163386470
tert-butyl N-[2-[(2S)-2-formyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
CID 59927086
methyl 4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 174279301
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135728987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate (CID 59926953) is tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate is CC(C)(C)OC(=O)NCC(=S)N1C[C@@H](O)C[C@H]1C=O.
What is the InChIKey of tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate?
The InChIKey is RPSLMEJMADNUAG-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-12(2,3)18-11(17)13-5-10(19)14-6-9(16)4-8(14)7-15/h7-9,16H,4-6H2,1-3H3,(H,13,17)/t8-,9-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate?
tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate has a molecular weight of 288.37 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate is sourced from PubChem (CID 59926953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).