methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate

C20H33N3O5S — CID 67506003

IUPACmethyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C20H33N3O5S/c1-20(2,3)28-19(26)23-12-15(11-16(23)17(24)22-9-10-29-13-22)21-7-5-14(6-8-21)18(25)27-4/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyBQDUYDHVEIZNCK-HOTGVXAUSA-N
MW427.57 g/mol
LogP1.78
Rot. Bonds3

About methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate

methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 67506003) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID67506003
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC Namemethyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C20H33N3O5S/c1-20(2,3)28-19(26)23-12-15(11-16(23)17(24)22-9-10-29-13-22)21-7-5-14(6-8-21)18(25)27-4/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyBQDUYDHVEIZNCK-HOTGVXAUSA-N
XLogP1.78
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate (CID 67506003) is methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate is COC(=O)C1CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is BQDUYDHVEIZNCK-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-20(2,3)28-19(26)23-12-15(11-16(23)17(24)22-9-10-29-13-22)21-7-5-14(6-8-21)18(25)27-4/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 67506003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).