tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate

C19H28N4O3S — CID 141179903

IUPACtert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@]1(C=O)N1CCC(c2ncccn2)CC1
InChIInChI=1S/C19H28N4O3S/c1-18(2,3)26-17(25)23-12-15(27)11-19(23,13-24)22-9-5-14(6-10-22)16-20-7-4-8-21-16/h4,7-8,13-15,27H,5-6,9-12H2,1-3H3/t15-,19-/m0/s1
InChIKeyGVTLAXHRFXDTHY-KXBFYZLASA-N
MW392.53 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 141179903) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID141179903
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Nametert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@]1(C=O)N1CCC(c2ncccn2)CC1
InChIInChI=1S/C19H28N4O3S/c1-18(2,3)26-17(25)23-12-15(27)11-19(23,13-24)22-9-5-14(6-10-22)16-20-7-4-8-21-16/h4,7-8,13-15,27H,5-6,9-12H2,1-3H3/t15-,19-/m0/s1
InChIKeyGVTLAXHRFXDTHY-KXBFYZLASA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl (2S,4S)-2-formyl-2-[(3-oxocyclohexen-1-yl)amino]-4-sulfanylpyrrolidine-1-carboxylate
CID 141242380
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate
CID 141254307
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 153181556
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl 7-[(3-chloro-2-pyridinyl)oxy]-4-azaspiro[2.5]octane-4-carboxylate
CID 146404981
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate (CID 141179903) is tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S)C[C@]1(C=O)N1CCC(c2ncccn2)CC1.
What is the InChIKey of tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is GVTLAXHRFXDTHY-KXBFYZLASA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-18(2,3)26-17(25)23-12-15(27)11-19(23,13-24)22-9-5-14(6-10-22)16-20-7-4-8-21-16/h4,7-8,13-15,27H,5-6,9-12H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 392.53 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 141179903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).