tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate

C16H24N2O4S — CID 141242380

IUPACtert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@]1(C=O)NC1=CC(=O)CCC1
InChIInChI=1S/C16H24N2O4S/c1-15(2,3)22-14(21)18-9-13(23)8-16(18,10-19)17-11-5-4-6-12(20)7-11/h7,10,13,17,23H,4-6,8-9H2,1-3H3/t13-,16-/m0/s1
InChIKeyUQOJWMFINBLEEY-BBRMVZONSA-N
MW340.45 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 141242380) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID141242380
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Nametert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@]1(C=O)NC1=CC(=O)CCC1
InChIInChI=1S/C16H24N2O4S/c1-15(2,3)22-14(21)18-9-13(23)8-16(18,10-19)17-11-5-4-6-12(20)7-11/h7,10,13,17,23H,4-6,8-9H2,1-3H3/t13-,16-/m0/s1
InChIKeyUQOJWMFINBLEEY-BBRMVZONSA-N
XLogP2.05
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate
CID 141179903
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate
CID 141254307
5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
CID 155905506
ditert-butyl (7R,8S)-7,8-dihydroxy-2,5-diazaspiro[3.5]nonane-2,5-dicarboxylate
CID 178194780
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
1-O-tert-butyl 2-O-methyl (4Z)-4-(methoxymethylidene)piperidine-1,2-dicarboxylate
CID 163294572
tert-butyl 4-tert-butyl-2-dimethylsilyloxy-2-formylpyrrolidine-1-carboxylate
CID 173210248
1-O-tert-butyl 3-O-methyl (6R)-3,6-dimethyl-5-oxopiperidine-1,3-dicarboxylate
CID 171400673
4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
tert-butyl (1S,6S,7R)-5-oxo-9-azatricyclo[5.2.1.01,6]decane-9-carboxylate
CID 134967784

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate (CID 141242380) is tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S)C[C@]1(C=O)NC1=CC(=O)CCC1.
What is the InChIKey of tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is UQOJWMFINBLEEY-BBRMVZONSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-15(2,3)22-14(21)18-9-13(23)8-16(18,10-19)17-11-5-4-6-12(20)7-11/h7,10,13,17,23H,4-6,8-9H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 141242380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).