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

C14H19NO4S — CID 56971989

IUPAC(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid
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)/t10-,11+/m1/s1
InChIKeySMFRPIXMKBJZBM-MNOVXSKESA-N
MW297.38 g/mol
LogP2.78
Rot. Bonds2

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

(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 56971989) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid
PubChem CID56971989
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid
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)/t10-,11+/m1/s1
InChIKeySMFRPIXMKBJZBM-MNOVXSKESA-N
XLogP2.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 176438678
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CID 119258266
CID 119258266
CID 119258612
CID 119258612
CID 120951015
CID 120951015
CID 120951062
CID 120951062
CID 120951330
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CID 121953189
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CID 136583332
CID 136583332

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid (CID 56971989) is (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccsc2)C1.
What is the InChIKey of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SMFRPIXMKBJZBM-MNOVXSKESA-N. 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)/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 56971989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).