tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate

C14H23N3O3S — CID 103845389

IUPACtert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1nccs1
InChIInChI=1S/C14H23N3O3S/c1-14(2,3)20-13(18)17-8-10(11(9-17)19-4)16-7-12-15-5-6-21-12/h5-6,10-11,16H,7-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyIOGVSYHKCVTVNI-DTIOYNMSSA-N
MW313.42 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate (PubChem CID 103845389) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate
PubChem CID103845389
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1nccs1
InChIInChI=1S/C14H23N3O3S/c1-14(2,3)20-13(18)17-8-10(11(9-17)19-4)16-7-12-15-5-6-21-12/h5-6,10-11,16H,7-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyIOGVSYHKCVTVNI-DTIOYNMSSA-N
XLogP1.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 134874932
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CID 134874953
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CID 165925832
CID 165925832
CID 124801403
CID 124801403
CID 57494025
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CID 57855138
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CID 59135148
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CID 59135163
CID 59135163

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate (CID 103845389) is tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NCc1nccs1.
What is the InChIKey of tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate?
The InChIKey is IOGVSYHKCVTVNI-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-14(2,3)20-13(18)17-8-10(11(9-17)19-4)16-7-12-15-5-6-21-12/h5-6,10-11,16H,7-9H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methoxy-4-(1,3-thiazol-2-ylmethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 103845389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).