tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate

C16H26N2O3S — CID 97071807

IUPACtert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC[C@](C)(O)c2cccs2)C1
InChIInChI=1S/C16H26N2O3S/c1-15(2,3)21-14(19)18-8-7-12(10-18)17-11-16(4,20)13-6-5-9-22-13/h5-6,9,12,17,20H,7-8,10-11H2,1-4H3/t12-,16+/m1/s1
InChIKeyRCZKSFHHMIRIDR-WBMJQRKESA-N
MW326.46 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate (PubChem CID 97071807) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate
PubChem CID97071807
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Nametert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC[C@](C)(O)c2cccs2)C1
InChIInChI=1S/C16H26N2O3S/c1-15(2,3)21-14(19)18-8-7-12(10-18)17-11-16(4,20)13-6-5-9-22-13/h5-6,9,12,17,20H,7-8,10-11H2,1-4H3/t12-,16+/m1/s1
InChIKeyRCZKSFHHMIRIDR-WBMJQRKESA-N
XLogP2.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate (CID 97071807) is tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC[C@](C)(O)c2cccs2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RCZKSFHHMIRIDR-WBMJQRKESA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-15(2,3)21-14(19)18-8-7-12(10-18)17-11-16(4,20)13-6-5-9-22-13/h5-6,9,12,17,20H,7-8,10-11H2,1-4H3/t12-,16+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 326.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97071807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).