2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid

C21H33NO4 — CID 90059635

IUPAC2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid
SMILESCCCCO[C@@H]1[C@@H](CC(=O)O)N(Cc2ccccc2)C[C@H]1OCCCC
InChIInChI=1S/C21H33NO4/c1-3-5-12-25-19-16-22(15-17-10-8-7-9-11-17)18(14-20(23)24)21(19)26-13-6-4-2/h7-11,18-19,21H,3-6,12-16H2,1-2H3,(H,23,24)/t18-,19-,21-/m1/s1
InChIKeyPVHDOFVJAAEWFG-SFHLNBCPSA-N
MW363.50 g/mol
LogP3.72
Rot. Bonds12

About 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid

2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid (PubChem CID 90059635) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid
PubChem CID90059635
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid
SMILESCCCCO[C@@H]1[C@@H](CC(=O)O)N(Cc2ccccc2)C[C@H]1OCCCC
InChIInChI=1S/C21H33NO4/c1-3-5-12-25-19-16-22(15-17-10-8-7-9-11-17)18(14-20(23)24)21(19)26-13-6-4-2/h7-11,18-19,21H,3-6,12-16H2,1-2H3,(H,23,24)/t18-,19-,21-/m1/s1
InChIKeyPVHDOFVJAAEWFG-SFHLNBCPSA-N
XLogP3.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.72
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

2-[(2R,3R,4R)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidin-2-yl]-N-hydroxyacetamide
CID 11360195
benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate
CID 177120737
(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
CID 86682221
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712
1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123163357
(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123349968
(2R,3S,4S,5S)-1-benzyl-2-(hydroxymethyl)-5-methoxypiperidine-3,4-diol
CID 10518569
2-(1-benzyl-2-ethylpiperidin-3-yl)acetic acid
CID 18928668
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596
[(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate
CID 90005030
1-benzyl-3-pentoxypyrrolidine-2,5-dione
CID 67816194

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid (CID 90059635) is 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid is CCCCO[C@@H]1[C@@H](CC(=O)O)N(Cc2ccccc2)C[C@H]1OCCCC.
What is the InChIKey of 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid?
The InChIKey is PVHDOFVJAAEWFG-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H33NO4/c1-3-5-12-25-19-16-22(15-17-10-8-7-9-11-17)18(14-20(23)24)21(19)26-13-6-4-2/h7-11,18-19,21H,3-6,12-16H2,1-2H3,(H,23,24)/t18-,19-,21-/m1/s1.
What are the key properties of 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid?
2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid has a molecular weight of 363.50 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 90059635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).