tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate

C15H22N2O3S — CID 97329133

IUPACtert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
SMILESC[C@@H](C(=O)N1CCCN1C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C15H22N2O3S/c1-11(12-7-5-10-21-12)13(18)16-8-6-9-17(16)14(19)20-15(2,3)4/h5,7,10-11H,6,8-9H2,1-4H3/t11-/m1/s1
InChIKeyQVBNOQWLJQAFGM-LLVKDONJSA-N
MW310.42 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate

tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate (PubChem CID 97329133) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
PubChem CID97329133
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
SMILESC[C@@H](C(=O)N1CCCN1C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C15H22N2O3S/c1-11(12-7-5-10-21-12)13(18)16-8-6-9-17(16)14(19)20-15(2,3)4/h5,7,10-11H,6,8-9H2,1-4H3/t11-/m1/s1
InChIKeyQVBNOQWLJQAFGM-LLVKDONJSA-N
XLogP3.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(2R)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
CID 97329132
tert-butyl 2-thiophen-2-ylpropanoate
CID 66337067
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-(2-amino-1-thiophen-2-ylpropyl)piperazine-1-carboxylate
CID 104933493
tert-butyl 4-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]piperidine-1-carboxylate
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tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
CID 97175637
tert-butyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]azetidine-1-carboxylate
CID 63302805
tert-butyl (2S)-2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175703
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
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(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-2-thiophen-2-ylacetate
CID 7146175
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 95752769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate (CID 97329133) is tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate is C[C@@H](C(=O)N1CCCN1C(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate?
The InChIKey is QVBNOQWLJQAFGM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(12-7-5-10-21-12)13(18)16-8-6-9-17(16)14(19)20-15(2,3)4/h5,7,10-11H,6,8-9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate?
tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 97329133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).