(2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid

C10H19NO4 — CID 129499596

IUPAC(2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid
SMILESCCO[C@@H]1CN([C@@H](CC)C(=O)O)C[C@@H]1O
InChIInChI=1S/C10H19NO4/c1-3-7(10(13)14)11-5-8(12)9(6-11)15-4-2/h7-9,12H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9+/m0/s1
InChIKeyJTIWCSLREWBOLU-XHNCKOQMSA-N
MW217.26 g/mol
LogP-0.07
Rot. Bonds5

About (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid

(2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid (PubChem CID 129499596) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid
PubChem CID129499596
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid
SMILESCCO[C@@H]1CN([C@@H](CC)C(=O)O)C[C@@H]1O
InChIInChI=1S/C10H19NO4/c1-3-7(10(13)14)11-5-8(12)9(6-11)15-4-2/h7-9,12H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9+/m0/s1
InChIKeyJTIWCSLREWBOLU-XHNCKOQMSA-N
XLogP-0.07
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid
CID 129499649
(2R)-2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]butanoic acid
CID 129359488
2-(3,4-diethoxypyrrolidin-1-yl)propanoic acid
CID 121203953
2-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)butanoic acid
CID 121202157
2-(3,4-dihydroxypyrrolidin-1-yl)butanamide
CID 106672064
ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate
CID 103535264
(2R)-2-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]butanoic acid
CID 129445747
(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129499348
2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone
CID 121203887
2-(3,6-dihydro-2H-pyridin-1-yl)butanoic acid
CID 82364065
(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid
CID 124725723
2-(azocan-1-yl)butanoic acid
CID 43808973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid (CID 129499596) is (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid is CCO[C@@H]1CN([C@@H](CC)C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid?
The InChIKey is JTIWCSLREWBOLU-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-7(10(13)14)11-5-8(12)9(6-11)15-4-2/h7-9,12H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9+/m0/s1.
What are the key properties of (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid?
(2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid has a molecular weight of 217.26 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 129499596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).