3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid

C12H23NO4 — CID 174164505

IUPAC3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCO[C@@H]1C[C@@H](COCCC(=O)O)N(C(C)C)C1
InChIInChI=1S/C12H23NO4/c1-9(2)13-7-11(16-3)6-10(13)8-17-5-4-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyNRVJYSXMEIVARC-WDEREUQCSA-N
MW245.32 g/mol
LogP0.98
Rot. Bonds7

About 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 174164505) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID174164505
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCO[C@@H]1C[C@@H](COCCC(=O)O)N(C(C)C)C1
InChIInChI=1S/C12H23NO4/c1-9(2)13-7-11(16-3)6-10(13)8-17-5-4-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyNRVJYSXMEIVARC-WDEREUQCSA-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

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
CID 170196684
(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 53487433
6-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]hexanoic acid
CID 174164475
4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one
CID 170366431
4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 170366454
3-[(1-methylpyrrolidin-2-yl)methoxy]propanoic acid
CID 83817688
3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid
CID 162750206
3-[[(2S)-1-methylpiperidin-2-yl]methoxy]propanoic acid
CID 170367402
4-methyl-1-[(1-propan-2-ylpiperidin-2-yl)methoxy]pentan-3-one
CID 167242279
3-[(4-methylmorpholin-3-yl)methoxy]propanoic acid
CID 83819579
2-(methoxymethyl)-4-methyl-1-propan-2-ylpyrrolidine
CID 89385775
3-(8-methylnonoxy)propanoic acid
CID 21270829

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (CID 174164505) is 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is CO[C@@H]1C[C@@H](COCCC(=O)O)N(C(C)C)C1.
What is the InChIKey of 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is NRVJYSXMEIVARC-WDEREUQCSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(2)13-7-11(16-3)6-10(13)8-17-5-4-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic 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 3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 174164505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).