(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid

C15H21NO5S — CID 54028773

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(OCc2cccs2)C[C@H]1C(=O)O
InChIInChI=1S/C15H21NO5S/c1-15(2,3)21-14(19)16-8-10(7-12(16)13(17)18)20-9-11-5-4-6-22-11/h4-6,10,12H,7-9H2,1-3H3,(H,17,18)/t10?,12-/m0/s1
InChIKeyLEBYLKAUDBPLQP-KFJBMODSSA-N
MW327.40 g/mol
LogP2.73
Rot. Bonds4

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid (PubChem CID 54028773) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid
PubChem CID54028773
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(OCc2cccs2)C[C@H]1C(=O)O
InChIInChI=1S/C15H21NO5S/c1-15(2,3)21-14(19)16-8-10(7-12(16)13(17)18)20-9-11-5-4-6-22-11/h4-6,10,12H,7-9H2,1-3H3,(H,17,18)/t10?,12-/m0/s1
InChIKeyLEBYLKAUDBPLQP-KFJBMODSSA-N
XLogP2.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid (CID 54028773) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(OCc2cccs2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is LEBYLKAUDBPLQP-KFJBMODSSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-15(2,3)21-14(19)16-8-10(7-12(16)13(17)18)20-9-11-5-4-6-22-11/h4-6,10,12H,7-9H2,1-3H3,(H,17,18)/t10?,12-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-2-ylmethoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54028773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).