trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H14N2O4S — CID 129466992

IUPACtrans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N1CCNC(=O)[C@H]1c1cccs1
InChIInChI=1S/C13H14N2O4S/c16-11-10(9-2-1-5-20-9)15(4-3-14-11)12(17)7-6-8(7)13(18)19/h1-2,5,7-8,10H,3-4,6H2,(H,14,16)(H,18,19)/t7-,8-,10-/m1/s1
InChIKeyGSDWQTCREPAEEZ-NQMVMOMDSA-N
MW294.33 g/mol
LogP0.47
Rot. Bonds3

About trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 129466992) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID129466992
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Nametrans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N1CCNC(=O)[C@H]1c1cccs1
InChIInChI=1S/C13H14N2O4S/c16-11-10(9-2-1-5-20-9)15(4-3-14-11)12(17)7-6-8(7)13(18)19/h1-2,5,7-8,10H,3-4,6H2,(H,14,16)(H,18,19)/t7-,8-,10-/m1/s1
InChIKeyGSDWQTCREPAEEZ-NQMVMOMDSA-N
XLogP0.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 129466992) is trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)N1CCNC(=O)[C@H]1c1cccs1.
What is the InChIKey of trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is GSDWQTCREPAEEZ-NQMVMOMDSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-11-10(9-2-1-5-20-9)15(4-3-14-11)12(17)7-6-8(7)13(18)19/h1-2,5,7-8,10H,3-4,6H2,(H,14,16)(H,18,19)/t7-,8-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2S)-3-oxo-2-thiophen-2-ylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129466992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).