1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate

C27H41FN2O4 — CID 70007348

IUPAC1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate
SMILESCCCC(F)OC(=O)[C@H]1C[C@@H](C(C)=O)[C@@H](CC(CCC)C(C)NC(C)=O)N1Cc1ccccc1
InChIInChI=1S/C27H41FN2O4/c1-6-11-22(18(3)29-20(5)32)15-24-23(19(4)31)16-25(27(33)34-26(28)12-7-2)30(24)17-21-13-9-8-10-14-21/h8-10,13-14,18,22-26H,6-7,11-12,15-17H2,1-5H3,(H,29,32)/t18?,22?,23-,24+,25+,26?/m0/s1
InChIKeyKZXRVRBUAOWIHP-NFSDNHDISA-N
MW476.63 g/mol
LogP4.80
Rot. Bonds13

About 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate

1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate (PubChem CID 70007348) has the molecular formula C27H41FN2O4 and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate
PubChem CID70007348
Molecular FormulaC27H41FN2O4
Molecular Weight476.63 g/mol
Exact Mass476.31
IUPAC Name1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate
SMILESCCCC(F)OC(=O)[C@H]1C[C@@H](C(C)=O)[C@@H](CC(CCC)C(C)NC(C)=O)N1Cc1ccccc1
InChIInChI=1S/C27H41FN2O4/c1-6-11-22(18(3)29-20(5)32)15-24-23(19(4)31)16-25(27(33)34-26(28)12-7-2)30(24)17-21-13-9-8-10-14-21/h8-10,13-14,18,22-26H,6-7,11-12,15-17H2,1-5H3,(H,29,32)/t18?,22?,23-,24+,25+,26?/m0/s1
InChIKeyKZXRVRBUAOWIHP-NFSDNHDISA-N
XLogP4.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate (CID 70007348) is 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate is CCCC(F)OC(=O)[C@H]1C[C@@H](C(C)=O)[C@@H](CC(CCC)C(C)NC(C)=O)N1Cc1ccccc1.
What is the InChIKey of 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is KZXRVRBUAOWIHP-NFSDNHDISA-N. The full InChI is InChI=1S/C27H41FN2O4/c1-6-11-22(18(3)29-20(5)32)15-24-23(19(4)31)16-25(27(33)34-26(28)12-7-2)30(24)17-21-13-9-8-10-14-21/h8-10,13-14,18,22-26H,6-7,11-12,15-17H2,1-5H3,(H,29,32)/t18?,22?,23-,24+,25+,26?/m0/s1.
What are the key properties of 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate?
1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 476.63 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-4-acetyl-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70007348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).