2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

C24H45NO7 — CID 90059583

IUPAC2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCCCCOC[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](CC(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO7/c1-7-10-13-29-17-19-22(31-15-12-9-3)21(30-14-11-8-2)18(16-20(26)27)25(19)23(28)32-24(4,5)6/h18-19,21-22H,7-17H2,1-6H3,(H,26,27)/t18-,19-,21-,22-/m1/s1
InChIKeyUPICNQZRWDYTSH-UGESXGAOSA-N
MW459.62 g/mol
LogP4.64
Rot. Bonds15

About 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 90059583) has the molecular formula C24H45NO7 and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
PubChem CID90059583
Molecular FormulaC24H45NO7
Molecular Weight459.62 g/mol
Exact Mass459.32
IUPAC Name2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCCCCOC[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](CC(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO7/c1-7-10-13-29-17-19-22(31-15-12-9-3)21(30-14-11-8-2)18(16-20(26)27)25(19)23(28)32-24(4,5)6/h18-19,21-22H,7-17H2,1-6H3,(H,26,27)/t18-,19-,21-,22-/m1/s1
InChIKeyUPICNQZRWDYTSH-UGESXGAOSA-N
XLogP4.64
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (CID 90059583) is 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is CCCCOC[C@@H]1[C@@H](OCCCC)[C@H](OCCCC)[C@@H](CC(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is UPICNQZRWDYTSH-UGESXGAOSA-N. The full InChI is InChI=1S/C24H45NO7/c1-7-10-13-29-17-19-22(31-15-12-9-3)21(30-14-11-8-2)18(16-20(26)27)25(19)23(28)32-24(4,5)6/h18-19,21-22H,7-17H2,1-6H3,(H,26,27)/t18-,19-,21-,22-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 459.62 g/mol, XLogP of 4.64, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 90059583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).