tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate

C18H28N2O5S — CID 69336725

IUPACtert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate
SMILESCOC(=O)CCc1cnc(N2CCC[C@@H]2OC(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H28N2O5S/c1-12(16(22)25-18(2,3)4)24-14-7-6-10-20(14)17-19-11-13(26-17)8-9-15(21)23-5/h11-12,14H,6-10H2,1-5H3/t12?,14-/m0/s1
InChIKeyKQGZTDIRJTVLJQ-PYMCNQPYSA-N
MW384.50 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate

tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate (PubChem CID 69336725) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate
PubChem CID69336725
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nametert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate
SMILESCOC(=O)CCc1cnc(N2CCC[C@@H]2OC(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H28N2O5S/c1-12(16(22)25-18(2,3)4)24-14-7-6-10-20(14)17-19-11-13(26-17)8-9-15(21)23-5/h11-12,14H,6-10H2,1-5H3/t12?,14-/m0/s1
InChIKeyKQGZTDIRJTVLJQ-PYMCNQPYSA-N
XLogP2.92
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate?
The IUPAC name of tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate (CID 69336725) is tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate.
What is the SMILES notation for tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate?
The canonical SMILES for tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate is COC(=O)CCc1cnc(N2CCC[C@@H]2OC(C)C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate?
The InChIKey is KQGZTDIRJTVLJQ-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-12(16(22)25-18(2,3)4)24-14-7-6-10-20(14)17-19-11-13(26-17)8-9-15(21)23-5/h11-12,14H,6-10H2,1-5H3/t12?,14-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate?
tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate has a molecular weight of 384.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate is sourced from PubChem (CID 69336725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).