(2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid

C11H17NO5S — CID 22986052

IUPAC(2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)S[C@H]1C[C@@H](C=O)N(C(=O)O)C1
InChIInChI=1S/C11H17NO5S/c1-11(2,3)17-10(16)18-8-4-7(6-13)12(5-8)9(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyTVEMRQWOVLTBSD-YUMQZZPRSA-N
MW275.33 g/mol
LogP1.97
Rot. Bonds2

About (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid

(2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid (PubChem CID 22986052) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid
PubChem CID22986052
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name(2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)S[C@H]1C[C@@H](C=O)N(C(=O)O)C1
InChIInChI=1S/C11H17NO5S/c1-11(2,3)17-10(16)18-8-4-7(6-13)12(5-8)9(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyTVEMRQWOVLTBSD-YUMQZZPRSA-N
XLogP1.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid (CID 22986052) is (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)S[C@H]1C[C@@H](C=O)N(C(=O)O)C1.
What is the InChIKey of (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid?
The InChIKey is TVEMRQWOVLTBSD-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-11(2,3)17-10(16)18-8-4-7(6-13)12(5-8)9(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid?
(2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22986052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).