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

C12H23NO4 — CID 129499649

IUPAC(2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid
SMILESCCO[C@H]1CN([C@@H](CC)C(=O)O)C[C@H]1OCC
InChIInChI=1S/C12H23NO4/c1-4-9(12(14)15)13-7-10(16-5-2)11(8-13)17-6-3/h9-11H,4-8H2,1-3H3,(H,14,15)/t9-,10-,11+/m0/s1
InChIKeyKDWVZOSTSQKEDC-GARJFASQSA-N
MW245.32 g/mol
LogP0.98
Rot. Bonds7

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

(2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid (PubChem CID 129499649) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid
PubChem CID129499649
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid
SMILESCCO[C@H]1CN([C@@H](CC)C(=O)O)C[C@H]1OCC
InChIInChI=1S/C12H23NO4/c1-4-9(12(14)15)13-7-10(16-5-2)11(8-13)17-6-3/h9-11H,4-8H2,1-3H3,(H,14,15)/t9-,10-,11+/m0/s1
InChIKeyKDWVZOSTSQKEDC-GARJFASQSA-N
XLogP0.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid
CID 129499596
2-(3,4-diethoxypyrrolidin-1-yl)propanoic acid
CID 121203953
(2R)-2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]butanoic acid
CID 129359488
2-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)butanoic acid
CID 121202157
ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate
CID 103535264
(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid
CID 124725723
2-(azocan-1-yl)butanoic acid
CID 43808973
(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
CID 129401528
2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109
(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
CID 129413724
(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129494733
(2R)-2-[(3R)-3-(methoxymethyl)piperidin-1-yl]butanoic acid
CID 129414278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid (CID 129499649) is (2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid is CCO[C@H]1CN([C@@H](CC)C(=O)O)C[C@H]1OCC.
What is the InChIKey of (2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid?
The InChIKey is KDWVZOSTSQKEDC-GARJFASQSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-9(12(14)15)13-7-10(16-5-2)11(8-13)17-6-3/h9-11H,4-8H2,1-3H3,(H,14,15)/t9-,10-,11+/m0/s1.
What are the key properties of (2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid?
(2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 129499649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).