3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid

C9H17NO4 — CID 79411263

IUPAC3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H17NO4/c1-5(9(13)14)6(2)10-3-7(11)8(12)4-10/h5-8,11-12H,3-4H2,1-2H3,(H,13,14)/t5?,6?,7-,8+
InChIKeyPDTHSWPCDJLOIU-HYNHDVCUSA-N
MW203.24 g/mol
LogP-0.87
Rot. Bonds3

About 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid

3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid (PubChem CID 79411263) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid
PubChem CID79411263
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H17NO4/c1-5(9(13)14)6(2)10-3-7(11)8(12)4-10/h5-8,11-12H,3-4H2,1-2H3,(H,13,14)/t5?,6?,7-,8+
InChIKeyPDTHSWPCDJLOIU-HYNHDVCUSA-N
XLogP-0.87
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid (CID 79411263) is 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid?
The InChIKey is PDTHSWPCDJLOIU-HYNHDVCUSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5(9(13)14)6(2)10-3-7(11)8(12)4-10/h5-8,11-12H,3-4H2,1-2H3,(H,13,14)/t5?,6?,7-,8+.
What are the key properties of 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid?
3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79411263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).