(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid

C10H17NO4S — CID 89321697

IUPAC(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](S)CC1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-5-6(16)4-7(11)8(12)13/h6-7,16H,4-5H2,1-3H3,(H,12,13)/t6-,7?/m1/s1
InChIKeyCJGXPXFOEKLTEP-ULUSZKPHSA-N
MW247.32 g/mol
LogP1.38
Rot. Bonds1

About (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid

(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 89321697) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
PubChem CID89321697
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](S)CC1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-5-6(16)4-7(11)8(12)13/h6-7,16H,4-5H2,1-3H3,(H,12,13)/t6-,7?/m1/s1
InChIKeyCJGXPXFOEKLTEP-ULUSZKPHSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139758045
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 139024027
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
(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
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid (CID 89321697) is (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](S)CC1C(=O)O.
What is the InChIKey of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is CJGXPXFOEKLTEP-ULUSZKPHSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-5-6(16)4-7(11)8(12)13/h6-7,16H,4-5H2,1-3H3,(H,12,13)/t6-,7?/m1/s1.
What are the key properties of (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid?
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89321697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).