tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate

C14H23N3O3S — CID 71670646

IUPACtert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)c1nccs1
InChIInChI=1S/C14H23N3O3S/c1-9(12-15-5-6-21-12)16-10-7-17(8-11(10)18)13(19)20-14(2,3)4/h5-6,9-11,16,18H,7-8H2,1-4H3/t9?,10-,11-/m0/s1
InChIKeyPCMUTWYNNCIVSL-DVRYWGNFSA-N
MW313.42 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 71670646) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID71670646
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)c1nccs1
InChIInChI=1S/C14H23N3O3S/c1-9(12-15-5-6-21-12)16-10-7-17(8-11(10)18)13(19)20-14(2,3)4/h5-6,9-11,16,18H,7-8H2,1-4H3/t9?,10-,11-/m0/s1
InChIKeyPCMUTWYNNCIVSL-DVRYWGNFSA-N
XLogP1.77
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate (CID 71670646) is tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate is CC(N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)c1nccs1.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is PCMUTWYNNCIVSL-DVRYWGNFSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(12-15-5-6-21-12)16-10-7-17(8-11(10)18)13(19)20-14(2,3)4/h5-6,9-11,16,18H,7-8H2,1-4H3/t9?,10-,11-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71670646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).