1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid

C15H21NO4S — CID 53398310

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccsc2)CC1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-8-11(7-12(16)13(17)18)6-10-4-5-21-9-10/h4-5,9,11-12H,6-8H2,1-3H3,(H,17,18)
InChIKeyIIESDVPCWUNUMR-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.00
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 53398310) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID53398310
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccsc2)CC1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-8-11(7-12(16)13(17)18)6-10-4-5-21-9-10/h4-5,9,11-12H,6-8H2,1-3H3,(H,17,18)
InChIKeyIIESDVPCWUNUMR-UHFFFAOYSA-N
XLogP3.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
(2R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007178
(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2762044
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 88747234
(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163506
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid
CID 71097103
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid (CID 53398310) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(Cc2ccsc2)CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IIESDVPCWUNUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-8-11(7-12(16)13(17)18)6-10-4-5-21-9-10/h4-5,9,11-12H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53398310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).