(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate

C14H18NO4S- — CID 7146000

IUPAC(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2ccsc2)C1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-6-10(9-4-5-20-8-9)11(7-15)12(16)17/h4-5,8,10-11H,6-7H2,1-3H3,(H,16,17)/p-1/t10-,11+/m0/s1
InChIKeySMFRPIXMKBJZBM-WDEREUQCSA-M
MW296.37 g/mol
LogP1.45
Rot. Bonds2

About (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate (PubChem CID 7146000) has the molecular formula C14H18NO4S- and a molecular weight of 296.37 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
PubChem CID7146000
Molecular FormulaC14H18NO4S-
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2ccsc2)C1
InChIInChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-6-10(9-4-5-20-8-9)11(7-15)12(16)17/h4-5,8,10-11H,6-7H2,1-3H3,(H,16,17)/p-1/t10-,11+/m0/s1
InChIKeySMFRPIXMKBJZBM-WDEREUQCSA-M
XLogP1.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate (CID 7146000) is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2ccsc2)C1.
What is the InChIKey of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The InChIKey is SMFRPIXMKBJZBM-WDEREUQCSA-M. The full InChI is InChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-6-10(9-4-5-20-8-9)11(7-15)12(16)17/h4-5,8,10-11H,6-7H2,1-3H3,(H,16,17)/p-1/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 7146000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).