tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate

C24H37N3O6S — CID 142471486

IUPACtert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C24H37N3O6S/c1-22(2,3)31-19(28)26-13-11-17(15-26)34-16-10-12-25-18(14-16)27(20(29)32-23(4,5)6)21(30)33-24(7,8)9/h10,12,14,17H,11,13,15H2,1-9H3
InChIKeyMSUOQVQIFZDMBN-UHFFFAOYSA-N
MW495.64 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate (PubChem CID 142471486) has the molecular formula C24H37N3O6S and a molecular weight of 495.64 g/mol. Its IUPAC name is tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate
PubChem CID142471486
Molecular FormulaC24H37N3O6S
Molecular Weight495.64 g/mol
Exact Mass495.24
IUPAC Nametert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C24H37N3O6S/c1-22(2,3)31-19(28)26-13-11-17(15-26)34-16-10-12-25-18(14-16)27(20(29)32-23(4,5)6)21(30)33-24(7,8)9/h10,12,14,17H,11,13,15H2,1-9H3
InChIKeyMSUOQVQIFZDMBN-UHFFFAOYSA-N
XLogP5.86
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
CID 90314813
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 177246328
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate (CID 142471486) is tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C1.
What is the InChIKey of tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is MSUOQVQIFZDMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6S/c1-22(2,3)31-19(28)26-13-11-17(15-26)34-16-10-12-25-18(14-16)27(20(29)32-23(4,5)6)21(30)33-24(7,8)9/h10,12,14,17H,11,13,15H2,1-9H3.
What are the key properties of tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 495.64 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142471486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).