2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid

C22H27NO2 — CID 69444578

IUPAC2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid
SMILESNCC1(CC(=O)O)C[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C22H27NO2/c23-16-22(15-21(24)25)13-19(11-17-7-3-1-4-8-17)20(14-22)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16,23H2,(H,24,25)/t19-,20+,22?
InChIKeyHBFZWKRCDVWGSA-RLAPIPATSA-N
MW337.46 g/mol
LogP3.92
Rot. Bonds7

About 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid

2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid (PubChem CID 69444578) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid
PubChem CID69444578
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid
SMILESNCC1(CC(=O)O)C[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C22H27NO2/c23-16-22(15-21(24)25)13-19(11-17-7-3-1-4-8-17)20(14-22)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16,23H2,(H,24,25)/t19-,20+,22?
InChIKeyHBFZWKRCDVWGSA-RLAPIPATSA-N
XLogP3.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid?
The IUPAC name of 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid (CID 69444578) is 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid is NCC1(CC(=O)O)C[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid?
The InChIKey is HBFZWKRCDVWGSA-RLAPIPATSA-N. The full InChI is InChI=1S/C22H27NO2/c23-16-22(15-21(24)25)13-19(11-17-7-3-1-4-8-17)20(14-22)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16,23H2,(H,24,25)/t19-,20+,22?.
What are the key properties of 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid?
2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid has a molecular weight of 337.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid is sourced from PubChem (CID 69444578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).