2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid

C11H19NO5S — CID 18617182

IUPAC2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)SC1CC(CO)N(C(=O)O)C1
InChIInChI=1S/C11H19NO5S/c1-11(2,3)17-10(16)18-8-4-7(6-13)12(5-8)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyXKCALOFQSXVPFX-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.77
Rot. Bonds2

About 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid

2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid (PubChem CID 18617182) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid
PubChem CID18617182
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)SC1CC(CO)N(C(=O)O)C1
InChIInChI=1S/C11H19NO5S/c1-11(2,3)17-10(16)18-8-4-7(6-13)12(5-8)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyXKCALOFQSXVPFX-UHFFFAOYSA-N
XLogP1.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 138968301
1-Pyrrolidinecarboxylic acid, 4-(acetylthio)-2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2S,4S)-
CID 10516543
(2S,4R)-Tert-butyl 4-(acetylthio)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10826265
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate
CID 10990793
Prop-2-enyl 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 19386784
(2S)-1-(t-Butoxycarbonyl)-2-[1-hydroxy-2-(isopropylthio)-ethyl]pyrrolidine
CID 22860063
(2R,4R)-Tert-butyl 4-(acetylthio)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 53748200
tert-Butyl (2R,4S)-4-(acetylsulfanyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 57080293
(2S,4R)-N-tert-butoxycarbonyl-4-acetylthio-2-[(R)-3-(N-tert-butoxycarbonyl-N-methylamino)-1-hydroxypropyl]pyrrolidine
CID 57304174
prop-2-enyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 59048558
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate
CID 88189904
tert-butyl 4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
CID 88485935

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid (CID 18617182) is 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)SC1CC(CO)N(C(=O)O)C1.
What is the InChIKey of 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XKCALOFQSXVPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-11(2,3)17-10(16)18-8-4-7(6-13)12(5-8)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid?
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 18617182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).