1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid

C25H28N2O6 — CID 165478066

IUPAC1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)COCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1C(=O)O
InChIInChI=1S/C25H28N2O6/c1-16-12-27(13-21(16)24(29)30)23(28)15-32-11-10-26-25(31)33-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,16,21-22H,10-15H2,1H3,(H,26,31)(H,29,30)
InChIKeyAXRHWZUBEIRTJS-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.72
Rot. Bonds8

About 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 165478066) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID165478066
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)COCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1C(=O)O
InChIInChI=1S/C25H28N2O6/c1-16-12-27(13-21(16)24(29)30)23(28)15-32-11-10-26-25(31)33-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,16,21-22H,10-15H2,1H3,(H,26,31)(H,29,30)
InChIKeyAXRHWZUBEIRTJS-UHFFFAOYSA-N
XLogP2.72
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178191631
(2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178191638
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853
(3R,4R)-1-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178193047
(3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178198448
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134528524
9H-fluoren-9-ylmethyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 17039577
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547
9H-fluoren-9-ylmethyl N-[2-(2-aminoethoxy)ethyl]carbamate;hydrochloride
CID 2756222

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 165478066) is 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)COCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1C(=O)O.
What is the InChIKey of 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AXRHWZUBEIRTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-16-12-27(13-21(16)24(29)30)23(28)15-32-11-10-26-25(31)33-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,16,21-22H,10-15H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 165478066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).